Molecule SMILES: CC(OC(N)=O)C1CN1
Rotational constants A, B, C (GHz): 2.72788, 1.10859, 0.91778
Dipole moment mu (Debye): 2.1283
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1319.9422
Zero-point vibrational energy (Hartree): 0.158934
Internal energy at 0 K (Hartree): -456.364812
Internal energy at 298.15 K (Hartree): -456.355123
Enthalpy at 298.15 K (Hartree): -456.354178
Free energy at 298.15 K (Hartree): -456.400047
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1776.692587078
Atomization energy at 298.15 K (kcal/mol): -1787.498292058
Atomization enthalpy at 298.15 K (kcal/mol): -1798.166572567
Atomization free energy at 298.15 K (kcal/mol): -1648.675731006