Molecule SMILES: CC1(O)CC(C1)C1CO1
Rotational constants A, B, C (GHz): 3.70095, 0.95898, 0.9157
Dipole moment mu (Debye): 2.6259
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1371.6805
Zero-point vibrational energy (Hartree): 0.180881
Internal energy at 0 K (Hartree): -424.195958
Internal energy at 298.15 K (Hartree): -424.186708
Enthalpy at 298.15 K (Hartree): -424.185764
Free energy at 298.15 K (Hartree): -424.229956
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -1967.9435250801
Atomization energy at 298.15 K (kcal/mol): -1980.8030670171
Atomization enthalpy at 298.15 K (kcal/mol): -1992.657967045
Atomization free energy at 298.15 K (kcal/mol): -1826.3956924411