Molecule SMILES: OC1(CC1CC#C)C#N
Rotational constants A, B, C (GHz): 4.13735, 0.84248, 0.78876
Dipole moment mu (Debye): 3.3083
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1427.7538
Zero-point vibrational energy (Hartree): 0.121672
Internal energy at 0 K (Hartree): -400.706771
Internal energy at 298.15 K (Hartree): -400.697464
Enthalpy at 298.15 K (Hartree): -400.69652
Free energy at 298.15 K (Hartree): -400.74127
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1649.7312011441
Atomization energy at 298.15 K (kcal/mol): -1658.1122113481
Atomization enthalpy at 298.15 K (kcal/mol): -1667.002131351
Atomization free energy at 298.15 K (kcal/mol): -1541.8730716971