Molecule SMILES: C1CC1(COC=O)O
Rotational constants A, B, C (GHz): 5.18066, 1.12049, 1.05248
Dipole moment mu (Debye): 3.3724
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1121.9188
Zero-point vibrational energy (Hartree): 0.128497
Internal energy at 0 K (Hartree): -420.878499
Internal energy at 298.15 K (Hartree): -420.870137
Enthalpy at 298.15 K (Hartree): -420.869193
Free energy at 298.15 K (Hartree): -420.912203
Heat capacity at 298.15 K (cal/mol K): 29.787
Atomization energy at 0 K (kcal/mol): -1536.592583462
Atomization energy at 298.15 K (kcal/mol): -1545.565334653
Atomization enthalpy at 298.15 K (kcal/mol): -1554.455882165
Atomization free energy at 298.15 K (kcal/mol): -1430.473281454