Molecule SMILES: CN1C2C1C(=NO)C2O
Rotational constants A, B, C (GHz): 2.77437, 1.34841, 1.12097
Dipole moment mu (Debye): 1.3037
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1120.8945
Zero-point vibrational energy (Hartree): 0.134439
Internal energy at 0 K (Hartree): -455.036241
Internal energy at 298.15 K (Hartree): -455.027554
Enthalpy at 298.15 K (Hartree): -455.02661
Free energy at 298.15 K (Hartree): -455.069379
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1570.853947353
Atomization energy at 298.15 K (kcal/mol): -1580.511310863
Atomization enthalpy at 298.15 K (kcal/mol): -1589.994226871
Atomization free energy at 298.15 K (kcal/mol): -1454.8921666801