Molecule SMILES: CC(=O)N1C2CC1C2O
Rotational constants A, B, C (GHz): 2.7054, 1.51222, 1.33455
Dipole moment mu (Debye): 3.0468
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1038.3217
Zero-point vibrational energy (Hartree): 0.1467
Internal energy at 0 K (Hartree): -439.04278
Internal energy at 298.15 K (Hartree): -439.034365
Enthalpy at 298.15 K (Hartree): -439.033421
Free energy at 298.15 K (Hartree): -439.076001
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1723.561400048
Atomization energy at 298.15 K (kcal/mol): -1734.278626259
Atomization enthalpy at 298.15 K (kcal/mol): -1744.354538272
Atomization free energy at 298.15 K (kcal/mol): -1601.2743286551