Molecule SMILES: O=C(C#C)C12CC1CC2
Rotational constants A, B, C (GHz): 2.93227, 1.35876, 1.0285
Dipole moment mu (Debye): 2.9982
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1157.4783
Zero-point vibrational energy (Hartree): 0.134747
Internal energy at 0 K (Hartree): -384.643445
Internal energy at 298.15 K (Hartree): -384.635075
Enthalpy at 298.15 K (Hartree): -384.634131
Free energy at 298.15 K (Hartree): -384.676819
Heat capacity at 298.15 K (cal/mol K): 31.524
Atomization energy at 0 K (kcal/mol): -1758.597737554
Atomization energy at 298.15 K (kcal/mol): -1768.4559039441
Atomization enthalpy at 298.15 K (kcal/mol): -1777.938819952
Atomization free energy at 298.15 K (kcal/mol): -1643.6562865151