Molecule SMILES: OC1CC2NC2C1O
Rotational constants A, B, C (GHz): 2.98194, 2.29517, 1.81046
Dipole moment mu (Debye): 3.4292
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 789.9445
Zero-point vibrational energy (Hartree): 0.145132
Internal energy at 0 K (Hartree): -400.983939
Internal energy at 298.15 K (Hartree): -400.977331
Enthalpy at 298.15 K (Hartree): -400.976387
Free energy at 298.15 K (Hartree): -401.014296
Heat capacity at 298.15 K (cal/mol K): 27.11
Atomization energy at 0 K (kcal/mol): -1590.4861939271
Atomization energy at 298.15 K (kcal/mol): -1601.448148648
Atomization enthalpy at 298.15 K (kcal/mol): -1610.931692165
Atomization free energy at 298.15 K (kcal/mol): -1475.529055163