Molecule SMILES: CC1(CCC1C#C)C=O
Rotational constants A, B, C (GHz): 2.50649, 1.2254, 1.10251
Dipole moment mu (Debye): 2.2278
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1202.8011
Zero-point vibrational energy (Hartree): 0.156323
Internal energy at 0 K (Hartree): -385.861027
Internal energy at 298.15 K (Hartree): -385.851435
Enthalpy at 298.15 K (Hartree): -385.850491
Free energy at 298.15 K (Hartree): -385.895658
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1894.789780878
Atomization energy at 298.15 K (kcal/mol): -1905.6582367581
Atomization enthalpy at 298.15 K (kcal/mol): -1916.327144776
Atomization free energy at 298.15 K (kcal/mol): -1767.2661468801