Molecule SMILES: OC12CC1CC(=O)C=C2
Rotational constants A, B, C (GHz): 3.51637, 1.30987, 1.09673
Dipole moment mu (Debye): 3.5289
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1096.9248
Zero-point vibrational energy (Hartree): 0.136083
Internal energy at 0 K (Hartree): -421.844798
Internal energy at 298.15 K (Hartree): -421.837005
Enthalpy at 298.15 K (Hartree): -421.83606
Free energy at 298.15 K (Hartree): -421.876936
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1748.2727044681
Atomization energy at 298.15 K (kcal/mol): -1758.492316042
Atomization enthalpy at 298.15 K (kcal/mol): -1767.974604541
Atomization free energy at 298.15 K (kcal/mol): -1632.2996286331