Molecule SMILES: CN1CC(C=O)C1=O
Rotational constants A, B, C (GHz): 3.4661, 1.5962, 1.27993
Dipole moment mu (Debye): 3.2051
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 961.1873
Zero-point vibrational energy (Hartree): 0.117853
Internal energy at 0 K (Hartree): -399.828967
Internal energy at 298.15 K (Hartree): -399.820826
Enthalpy at 298.15 K (Hartree): -399.819882
Free energy at 298.15 K (Hartree): -399.862186
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1493.582489093
Atomization energy at 298.15 K (kcal/mol): -1501.805367029
Atomization enthalpy at 298.15 K (kcal/mol): -1510.102918536
Atomization free energy at 298.15 K (kcal/mol): -1393.792242859