Molecule SMILES: O=C1C2CC1C1OC21
Rotational constants A, B, C (GHz): 3.53204, 2.49122, 2.0965
Dipole moment mu (Debye): 4.0884
Isotropic polarizability alpha (Bohr^3): 59.86
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 688.2339
Zero-point vibrational energy (Hartree): 0.108357
Internal energy at 0 K (Hartree): -382.501496
Internal energy at 298.15 K (Hartree): -382.49584
Enthalpy at 298.15 K (Hartree): -382.494896
Free energy at 298.15 K (Hartree): -382.53104
Heat capacity at 298.15 K (cal/mol K): 22.982
Atomization energy at 0 K (kcal/mol): -1437.038280612
Atomization energy at 298.15 K (kcal/mol): -1445.9325931781
Atomization enthalpy at 298.15 K (kcal/mol): -1453.63714868
Atomization free energy at 298.15 K (kcal/mol): -1341.935526608