Molecule SMILES: O=CC1C2CC(=O)OC12
Rotational constants A, B, C (GHz): 2.99027, 1.26463, 1.1388
Dipole moment mu (Debye): 4.3389
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1084.5566
Zero-point vibrational energy (Hartree): 0.112543
Internal energy at 0 K (Hartree): -457.795809
Internal energy at 298.15 K (Hartree): -457.788369
Enthalpy at 298.15 K (Hartree): -457.787424
Free energy at 298.15 K (Hartree): -457.828356
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1581.1984332181
Atomization energy at 298.15 K (kcal/mol): -1589.861822472
Atomization enthalpy at 298.15 K (kcal/mol): -1598.158118961
Atomization free energy at 298.15 K (kcal/mol): -1478.5969466641