Molecule SMILES: OC1C2NC2CC1C=O
Rotational constants A, B, C (GHz): 2.7071, 1.49068, 1.19589
Dipole moment mu (Debye): 4.3964
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1064.0414
Zero-point vibrational energy (Hartree): 0.14878
Internal energy at 0 K (Hartree): -439.074188
Internal energy at 298.15 K (Hartree): -439.066236
Enthalpy at 298.15 K (Hartree): -439.065292
Free energy at 298.15 K (Hartree): -439.107679
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1743.27020272
Atomization energy at 298.15 K (kcal/mol): -1754.277965598
Atomization enthalpy at 298.15 K (kcal/mol): -1764.353877611
Atomization free energy at 298.15 K (kcal/mol): -1621.152558757