Molecule SMILES: CC1NC(=O)OC1C
Rotational constants A, B, C (GHz): 3.2915, 1.86331, 1.38104
Dipole moment mu (Debye): 5.0233
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 923.8426
Zero-point vibrational energy (Hartree): 0.143138
Internal energy at 0 K (Hartree): -401.064309
Internal energy at 298.15 K (Hartree): -401.056584
Enthalpy at 298.15 K (Hartree): -401.055639
Free energy at 298.15 K (Hartree): -401.096178
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1640.919092257
Atomization energy at 298.15 K (kcal/mol): -1651.180119425
Atomization enthalpy at 298.15 K (kcal/mol): -1660.663035433
Atomization free energy at 298.15 K (kcal/mol): -1526.910747101