Molecule SMILES: CC1C(O)C2OCC12C
Rotational constants A, B, C (GHz): 2.20071, 1.67988, 1.3285
Dipole moment mu (Debye): 2.5755
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1085.617
Zero-point vibrational energy (Hartree): 0.182147
Internal energy at 0 K (Hartree): -424.197804
Internal energy at 298.15 K (Hartree): -424.188884
Enthalpy at 298.15 K (Hartree): -424.18794
Free energy at 298.15 K (Hartree): -424.231138
Heat capacity at 298.15 K (cal/mol K): 34.5
Atomization energy at 0 K (kcal/mol): -1969.1019066941
Atomization energy at 298.15 K (kcal/mol): -1982.168526601
Atomization enthalpy at 298.15 K (kcal/mol): -1994.0234266291
Atomization free energy at 298.15 K (kcal/mol): -1827.137408079