Molecule SMILES: CC1CC(CCC=O)O1
Rotational constants A, B, C (GHz): 4.51451, 0.64768, 0.62183
Dipole moment mu (Debye): 3.7363
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1830.8576
Zero-point vibrational energy (Hartree): 0.180293
Internal energy at 0 K (Hartree): -424.228766
Internal energy at 298.15 K (Hartree): -424.218848
Enthalpy at 298.15 K (Hartree): -424.217904
Free energy at 298.15 K (Hartree): -424.265236
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -1988.5308403521
Atomization energy at 298.15 K (kcal/mol): -2000.9712062771
Atomization enthalpy at 298.15 K (kcal/mol): -2012.826106305
Atomization free energy at 298.15 K (kcal/mol): -1848.5342099611