Molecule SMILES: N=C1NC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.4076, 1.75736, 1.06234
Dipole moment mu (Debye): 2.8561
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1065.6931
Zero-point vibrational energy (Hartree): 0.115132
Internal energy at 0 K (Hartree): -453.990041
Internal energy at 298.15 K (Hartree): -453.982576
Enthalpy at 298.15 K (Hartree): -453.981631
Free energy at 298.15 K (Hartree): -454.022527
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1542.205651467
Atomization energy at 298.15 K (kcal/mol): -1550.852725487
Atomization enthalpy at 298.15 K (kcal/mol): -1559.149021976
Atomization free energy at 298.15 K (kcal/mol): -1439.205696698