Molecule SMILES: CC1OCC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.18723, 1.64376, 1.2058
Dipole moment mu (Debye): 1.9409
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1130.6134
Zero-point vibrational energy (Hartree): 0.180557
Internal energy at 0 K (Hartree): -424.262644
Internal energy at 298.15 K (Hartree): -424.25303
Enthalpy at 298.15 K (Hartree): -424.252085
Free energy at 298.15 K (Hartree): -424.296467
Heat capacity at 298.15 K (cal/mol K): 36.31
Atomization energy at 0 K (kcal/mol): -2009.7895902541
Atomization energy at 298.15 K (kcal/mol): -2022.4207189151
Atomization enthalpy at 298.15 K (kcal/mol): -2034.2749914341
Atomization free energy at 298.15 K (kcal/mol): -1868.1319435401