Molecule SMILES: CC1=CCC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.40494, 1.358, 1.12541
Dipole moment mu (Debye): 3.453
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1174.7409
Zero-point vibrational energy (Hartree): 0.159169
Internal energy at 0 K (Hartree): -385.905834
Internal energy at 298.15 K (Hartree): -385.897446
Enthalpy at 298.15 K (Hartree): -385.896502
Free energy at 298.15 K (Hartree): -385.938901
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1922.9065766411
Atomization energy at 298.15 K (kcal/mol): -1934.5305533571
Atomization enthalpy at 298.15 K (kcal/mol): -1945.199461375
Atomization free energy at 298.15 K (kcal/mol): -1794.4015185671