Molecule SMILES: CC12CC3CC1C23C=O
Rotational constants A, B, C (GHz): 2.50885, 1.6666, 1.31545
Dipole moment mu (Debye): 2.9514
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1042.8327
Zero-point vibrational energy (Hartree): 0.159114
Internal energy at 0 K (Hartree): -385.862925
Internal energy at 298.15 K (Hartree): -385.854804
Enthalpy at 298.15 K (Hartree): -385.85386
Free energy at 298.15 K (Hartree): -385.895412
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1895.9807929601
Atomization energy at 298.15 K (kcal/mol): -1907.7723145791
Atomization enthalpy at 298.15 K (kcal/mol): -1918.441222597
Atomization free energy at 298.15 K (kcal/mol): -1767.1117796661