Molecule SMILES: CC1CCC(OC1)C=O
Rotational constants A, B, C (GHz): 4.12455, 0.94662, 0.80733
Dipole moment mu (Debye): 2.9165
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1436.7249
Zero-point vibrational energy (Hartree): 0.182054
Internal energy at 0 K (Hartree): -424.252304
Internal energy at 298.15 K (Hartree): -424.243182
Enthalpy at 298.15 K (Hartree): -424.242238
Free energy at 298.15 K (Hartree): -424.286474
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -2003.3011471941
Atomization energy at 298.15 K (kcal/mol): -2016.2410102831
Atomization enthalpy at 298.15 K (kcal/mol): -2028.095910311
Atomization free energy at 298.15 K (kcal/mol): -1861.8612461031