Molecule SMILES: O=CC1N2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.57912, 1.45358, 1.11362
Dipole moment mu (Debye): 3.3186
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1097.5154
Zero-point vibrational energy (Hartree): 0.123112
Internal energy at 0 K (Hartree): -400.63228
Internal energy at 298.15 K (Hartree): -400.624352
Enthalpy at 298.15 K (Hartree): -400.623408
Free energy at 298.15 K (Hartree): -400.66497
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1602.987428225
Atomization energy at 298.15 K (kcal/mol): -1612.23377334
Atomization enthalpy at 298.15 K (kcal/mol): -1621.123693343
Atomization free energy at 298.15 K (kcal/mol): -1493.994134997