Molecule SMILES: CC1(CO)C2CC2C1O
Rotational constants A, B, C (GHz): 2.40953, 1.36902, 1.22552
Dipole moment mu (Debye): 2.6102
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1148.0708
Zero-point vibrational energy (Hartree): 0.181276
Internal energy at 0 K (Hartree): -424.189075
Internal energy at 298.15 K (Hartree): -424.179542
Enthalpy at 298.15 K (Hartree): -424.178598
Free energy at 298.15 K (Hartree): -424.222829
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -1963.6243806331
Atomization energy at 298.15 K (kcal/mol): -1976.3063375231
Atomization enthalpy at 298.15 K (kcal/mol): -1988.161237551
Atomization free energy at 298.15 K (kcal/mol): -1821.923435798