Molecule SMILES: OC1C2NC1C1CC2O1
Rotational constants A, B, C (GHz): 3.51683, 1.58471, 1.51238
Dipole moment mu (Debye): 3.078
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 925.8884
Zero-point vibrational energy (Hartree): 0.151374
Internal energy at 0 K (Hartree): -439.003551
Internal energy at 298.15 K (Hartree): -438.997317
Enthalpy at 298.15 K (Hartree): -438.996373
Free energy at 298.15 K (Hartree): -439.033738
Heat capacity at 298.15 K (cal/mol K): 27.386
Atomization energy at 0 K (kcal/mol): -1698.9448494871
Atomization energy at 298.15 K (kcal/mol): -1711.0306728271
Atomization enthalpy at 298.15 K (kcal/mol): -1721.10658484
Atomization free energy at 298.15 K (kcal/mol): -1574.753915788