Molecule SMILES: CCC1C(O)C2CC12O
Rotational constants A, B, C (GHz): 2.26837, 1.41153, 1.03161
Dipole moment mu (Debye): 1.4164
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1236.8366
Zero-point vibrational energy (Hartree): 0.180998
Internal energy at 0 K (Hartree): -424.192682
Internal energy at 298.15 K (Hartree): -424.183049
Enthalpy at 298.15 K (Hartree): -424.182105
Free energy at 298.15 K (Hartree): -424.226753
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -1965.8878055961
Atomization energy at 298.15 K (kcal/mol): -1978.507011586
Atomization enthalpy at 298.15 K (kcal/mol): -1990.361911614
Atomization free energy at 298.15 K (kcal/mol): -1824.385781114