Molecule SMILES: C1NC1C1OC1C1CO1
Rotational constants A, B, C (GHz): 3.40996, 1.07211, 0.949
Dipole moment mu (Debye): 1.1559
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1278.4834
Zero-point vibrational energy (Hartree): 0.147376
Internal energy at 0 K (Hartree): -439.001863
Internal energy at 298.15 K (Hartree): -438.993514
Enthalpy at 298.15 K (Hartree): -438.99257
Free energy at 298.15 K (Hartree): -439.035742
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1697.8856142951
Atomization energy at 298.15 K (kcal/mol): -1708.6442561
Atomization enthalpy at 298.15 K (kcal/mol): -1718.720168113
Atomization free energy at 298.15 K (kcal/mol): -1576.011443824