Molecule SMILES: CC(OC=O)C1CN1C
Rotational constants A, B, C (GHz): 2.43357, 1.11085, 0.83026
Dipole moment mu (Debye): 4.3831
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1405.1648
Zero-point vibrational energy (Hartree): 0.168143
Internal energy at 0 K (Hartree): -440.274279
Internal energy at 298.15 K (Hartree): -440.264184
Enthalpy at 298.15 K (Hartree): -440.26324
Free energy at 298.15 K (Hartree): -440.310332
Heat capacity at 298.15 K (cal/mol K): 35.554
Atomization energy at 0 K (kcal/mol): -1868.4864861251
Atomization energy at 298.15 K (kcal/mol): -1879.926602704
Atomization enthalpy at 298.15 K (kcal/mol): -1891.188506727
Atomization free energy at 298.15 K (kcal/mol): -1734.6055584481