Molecule SMILES: O=CN1C2CC1C2C#C
Rotational constants A, B, C (GHz): 2.23745, 1.87179, 1.19632
Dipole moment mu (Debye): 3.9764
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1028.8254
Zero-point vibrational energy (Hartree): 0.123216
Internal energy at 0 K (Hartree): -400.657618
Internal energy at 298.15 K (Hartree): -400.649776
Enthalpy at 298.15 K (Hartree): -400.648832
Free energy at 298.15 K (Hartree): -400.690032
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1618.887251267
Atomization energy at 298.15 K (kcal/mol): -1628.187562156
Atomization enthalpy at 298.15 K (kcal/mol): -1637.077482159
Atomization free energy at 298.15 K (kcal/mol): -1509.720765555