Molecule SMILES: CC12OC1C(=O)C21CC1
Rotational constants A, B, C (GHz): 2.23959, 1.8469, 1.24821
Dipole moment mu (Debye): 3.3621
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1035.9069
Zero-point vibrational energy (Hartree): 0.133863
Internal energy at 0 K (Hartree): -421.791706
Internal energy at 298.15 K (Hartree): -421.783393
Enthalpy at 298.15 K (Hartree): -421.782449
Free energy at 298.15 K (Hartree): -421.824486
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1714.95699664
Atomization energy at 298.15 K (kcal/mol): -1724.8503035341
Atomization enthalpy at 298.15 K (kcal/mol): -1734.333219542
Atomization free energy at 298.15 K (kcal/mol): -1599.3867815831