Molecule SMILES: CC1=NCC(OC=O)O1
Rotational constants A, B, C (GHz): 3.65902, 0.98549, 0.84991
Dipole moment mu (Debye): 3.3594
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1338.7992
Zero-point vibrational energy (Hartree): 0.123328
Internal energy at 0 K (Hartree): -475.072742
Internal energy at 298.15 K (Hartree): -475.064158
Enthalpy at 298.15 K (Hartree): -475.063214
Free energy at 298.15 K (Hartree): -475.107113
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1606.0295918571
Atomization energy at 298.15 K (kcal/mol): -1614.86303605
Atomization enthalpy at 298.15 K (kcal/mol): -1623.7529560531
Atomization free energy at 298.15 K (kcal/mol): -1497.579093914