Molecule SMILES: OC(C#C)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.92862, 1.29952, 1.07452
Dipole moment mu (Debye): 1.4665
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1152.0126
Zero-point vibrational energy (Hartree): 0.146821
Internal energy at 0 K (Hartree): -401.820785
Internal energy at 298.15 K (Hartree): -401.812245
Enthalpy at 298.15 K (Hartree): -401.811301
Free energy at 298.15 K (Hartree): -401.854315
Heat capacity at 298.15 K (cal/mol K): 32.483
Atomization energy at 0 K (kcal/mol): -1720.9333923561
Atomization energy at 298.15 K (kcal/mol): -1731.5728074511
Atomization enthalpy at 298.15 K (kcal/mol): -1741.648719464
Atomization free energy at 298.15 K (kcal/mol): -1599.096244916