Molecule SMILES: CC(OC=O)C1CC1
Rotational constants A, B, C (GHz): 3.21814, 1.33181, 1.00921
Dipole moment mu (Debye): 4.2261
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1162.6704
Zero-point vibrational energy (Hartree): 0.152017
Internal energy at 0 K (Hartree): -384.955024
Internal energy at 298.15 K (Hartree): -384.946262
Enthalpy at 298.15 K (Hartree): -384.945318
Free energy at 298.15 K (Hartree): -384.989269
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1720.945942536
Atomization energy at 298.15 K (kcal/mol): -1731.445423124
Atomization enthalpy at 298.15 K (kcal/mol): -1741.521962646
Atomization free energy at 298.15 K (kcal/mol): -1602.051184797