Molecule SMILES: CC12CC1C1C2OC1=O
Rotational constants A, B, C (GHz): 3.97477, 1.33151, 1.22657
Dipole moment mu (Debye): 4.4218
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1046.9494
Zero-point vibrational energy (Hartree): 0.136049
Internal energy at 0 K (Hartree): -421.813766
Internal energy at 298.15 K (Hartree): -421.806306
Enthalpy at 298.15 K (Hartree): -421.805362
Free energy at 298.15 K (Hartree): -421.845545
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1728.7998451801
Atomization energy at 298.15 K (kcal/mol): -1739.2284172511
Atomization enthalpy at 298.15 K (kcal/mol): -1748.711333259
Atomization free energy at 298.15 K (kcal/mol): -1612.6014936141