Molecule SMILES: CC12CC3C1C2OC3=O
Rotational constants A, B, C (GHz): 4.07624, 1.38985, 1.25467
Dipole moment mu (Debye): 4.6013
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1021.6815
Zero-point vibrational energy (Hartree): 0.137223
Internal energy at 0 K (Hartree): -421.841111
Internal energy at 298.15 K (Hartree): -421.834002
Enthalpy at 298.15 K (Hartree): -421.833058
Free energy at 298.15 K (Hartree): -421.872416
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1745.9590787851
Atomization energy at 298.15 K (kcal/mol): -1756.6079065151
Atomization enthalpy at 298.15 K (kcal/mol): -1766.090822523
Atomization free energy at 298.15 K (kcal/mol): -1629.4632879531