Molecule SMILES: CC1CC1CC#CC=O
Rotational constants A, B, C (GHz): 5.99594, 0.53976, 0.51818
Dipole moment mu (Debye): 4.248
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 2096.6063
Zero-point vibrational energy (Hartree): 0.156786
Internal energy at 0 K (Hartree): -385.85849
Internal energy at 298.15 K (Hartree): -385.848326
Enthalpy at 298.15 K (Hartree): -385.847382
Free energy at 298.15 K (Hartree): -385.896037
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1893.1977905451
Atomization energy at 298.15 K (kcal/mol): -1903.7073112771
Atomization enthalpy at 298.15 K (kcal/mol): -1914.376219295
Atomization free energy at 298.15 K (kcal/mol): -1767.5039727911