Molecule SMILES: CC12CC1C1OC(=O)C21
Rotational constants A, B, C (GHz): 3.10691, 1.4998, 1.2907
Dipole moment mu (Debye): 4.3908
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1019.326
Zero-point vibrational energy (Hartree): 0.136186
Internal energy at 0 K (Hartree): -421.81388
Internal energy at 298.15 K (Hartree): -421.806479
Enthalpy at 298.15 K (Hartree): -421.805535
Free energy at 298.15 K (Hartree): -421.845591
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1728.8713812061
Atomization energy at 298.15 K (kcal/mol): -1739.3369763081
Atomization enthalpy at 298.15 K (kcal/mol): -1748.8198923161
Atomization free energy at 298.15 K (kcal/mol): -1612.6303590281