Molecule SMILES: N=C1NC2COC2C1=O
Rotational constants A, B, C (GHz): 2.85829, 1.6949, 1.22216
Dipole moment mu (Debye): 4.5259
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 985.8596
Zero-point vibrational energy (Hartree): 0.11448
Internal energy at 0 K (Hartree): -453.944778
Internal energy at 298.15 K (Hartree): -453.937485
Enthalpy at 298.15 K (Hartree): -453.936541
Free energy at 298.15 K (Hartree): -453.976958
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1513.8027116
Atomization energy at 298.15 K (kcal/mol): -1522.557717168
Atomization enthalpy at 298.15 K (kcal/mol): -1530.854641166
Atomization free energy at 298.15 K (kcal/mol): -1410.610739077