Molecule SMILES: CCC1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.54591, 1.29553, 1.10898
Dipole moment mu (Debye): 2.4971
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1125.9919
Zero-point vibrational energy (Hartree): 0.151015
Internal energy at 0 K (Hartree): -384.940873
Internal energy at 298.15 K (Hartree): -384.931848
Enthalpy at 298.15 K (Hartree): -384.930904
Free energy at 298.15 K (Hartree): -384.974512
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1712.0660626771
Atomization energy at 298.15 K (kcal/mol): -1722.4005083981
Atomization enthalpy at 298.15 K (kcal/mol): -1732.47704792
Atomization free energy at 298.15 K (kcal/mol): -1592.7910344841