Molecule SMILES: N=C1NC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.88153, 1.72017, 1.17617
Dipole moment mu (Debye): 4.9877
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 998.8858
Zero-point vibrational energy (Hartree): 0.114504
Internal energy at 0 K (Hartree): -453.962565
Internal energy at 298.15 K (Hartree): -453.955234
Enthalpy at 298.15 K (Hartree): -453.95429
Free energy at 298.15 K (Hartree): -453.995005
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1524.964214183
Atomization energy at 298.15 K (kcal/mol): -1533.6953744091
Atomization enthalpy at 298.15 K (kcal/mol): -1541.992298407
Atomization free energy at 298.15 K (kcal/mol): -1421.935394