Molecule SMILES: CC1CC1(CC#C)C=O
Rotational constants A, B, C (GHz): 2.10726, 1.29317, 0.93432
Dipole moment mu (Debye): 2.6571
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1307.8203
Zero-point vibrational energy (Hartree): 0.155702
Internal energy at 0 K (Hartree): -385.860097
Internal energy at 298.15 K (Hartree): -385.850135
Enthalpy at 298.15 K (Hartree): -385.84919
Free energy at 298.15 K (Hartree): -385.89531
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -1894.2061975081
Atomization energy at 298.15 K (kcal/mol): -1904.8424750581
Atomization enthalpy at 298.15 K (kcal/mol): -1915.510755567
Atomization free energy at 298.15 K (kcal/mol): -1767.0477737481