Molecule SMILES: CC1NC1C1OC1C=O
Rotational constants A, B, C (GHz): 3.37137, 1.00815, 0.88359
Dipole moment mu (Debye): 1.8383
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1347.0131
Zero-point vibrational energy (Hartree): 0.145734
Internal energy at 0 K (Hartree): -439.040054
Internal energy at 298.15 K (Hartree): -439.030971
Enthalpy at 298.15 K (Hartree): -439.030026
Free energy at 298.15 K (Hartree): -439.074713
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1721.850810514
Atomization energy at 298.15 K (kcal/mol): -1732.1488607131
Atomization enthalpy at 298.15 K (kcal/mol): -1742.224145217
Atomization free energy at 298.15 K (kcal/mol): -1600.466097063