Molecule SMILES: CCC1C(C)C1(O)C=O
Rotational constants A, B, C (GHz): 1.84981, 1.33616, 1.05492
Dipole moment mu (Debye): 2.7076
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1300.9367
Zero-point vibrational energy (Hartree): 0.178993
Internal energy at 0 K (Hartree): -424.231825
Internal energy at 298.15 K (Hartree): -424.221172
Enthalpy at 298.15 K (Hartree): -424.220227
Free energy at 298.15 K (Hartree): -424.267613
Heat capacity at 298.15 K (cal/mol K): 38.202
Atomization energy at 0 K (kcal/mol): -1990.4503903831
Atomization energy at 298.15 K (kcal/mol): -2002.4295371931
Atomization enthalpy at 298.15 K (kcal/mol): -2014.2838097121
Atomization free energy at 298.15 K (kcal/mol): -1850.0257988541