Molecule SMILES: CN1C2CC1C2(O)C#C
Rotational constants A, B, C (GHz): 3.25877, 1.43569, 1.13172
Dipole moment mu (Debye): 1.8079
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1095.7631
Zero-point vibrational energy (Hartree): 0.144831
Internal energy at 0 K (Hartree): -401.819642
Internal energy at 298.15 K (Hartree): -401.810754
Enthalpy at 298.15 K (Hartree): -401.80981
Free energy at 298.15 K (Hartree): -401.852746
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1720.216149569
Atomization energy at 298.15 K (kcal/mol): -1730.637191532
Atomization enthalpy at 298.15 K (kcal/mol): -1740.713103545
Atomization free energy at 298.15 K (kcal/mol): -1598.1116832951