Molecule SMILES: O=C1NC(=CO1)C1CO1
Rotational constants A, B, C (GHz): 4.34908, 1.07985, 0.91788
Dipole moment mu (Debye): 4.8377
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1198.0376
Zero-point vibrational energy (Hartree): 0.101588
Internal energy at 0 K (Hartree): -473.847983
Internal energy at 298.15 K (Hartree): -473.840606
Enthalpy at 298.15 K (Hartree): -473.839662
Free energy at 298.15 K (Hartree): -473.880433
Heat capacity at 298.15 K (cal/mol K): 27.243
Atomization energy at 0 K (kcal/mol): -1465.3339164401
Atomization energy at 298.15 K (kcal/mol): -1473.147658508
Atomization enthalpy at 298.15 K (kcal/mol): -1480.851586501
Atomization free energy at 298.15 K (kcal/mol): -1369.04893548