Molecule SMILES: CC1C2CC2OC1=O
Rotational constants A, B, C (GHz): 3.10028, 2.35512, 1.55712
Dipole moment mu (Debye): 4.0969
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 826.328
Zero-point vibrational energy (Hartree): 0.131371
Internal energy at 0 K (Hartree): -383.774206
Internal energy at 298.15 K (Hartree): -383.76731
Enthalpy at 298.15 K (Hartree): -383.766366
Free energy at 298.15 K (Hartree): -383.805221
Heat capacity at 298.15 K (cal/mol K): 26.53
Atomization energy at 0 K (kcal/mol): -1607.8236400881
Atomization energy at 298.15 K (kcal/mol): -1617.7169469821
Atomization enthalpy at 298.15 K (kcal/mol): -1626.607494494
Atomization free energy at 298.15 K (kcal/mol): -1500.2729900511