Molecule SMILES: C1CCC2(C1)COC2=O
Rotational constants A, B, C (GHz): 2.9914, 1.28611, 1.18457
Dipole moment mu (Debye): 4.1156
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1128.5718
Zero-point vibrational energy (Hartree): 0.161333
Internal energy at 0 K (Hartree): -423.071994
Internal energy at 298.15 K (Hartree): -423.06405
Enthalpy at 298.15 K (Hartree): -423.063106
Free energy at 298.15 K (Hartree): -423.105493
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1890.4976193181
Atomization energy at 298.15 K (kcal/mol): -1902.399582521
Atomization enthalpy at 298.15 K (kcal/mol): -1913.068490539
Atomization free energy at 298.15 K (kcal/mol): -1762.0076214601