Molecule SMILES: OCC1NC(=N)C1O
Rotational constants A, B, C (GHz): 3.55664, 1.49959, 1.16798
Dipole moment mu (Debye): 1.9719
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1008.3276
Zero-point vibrational energy (Hartree): 0.129979
Internal energy at 0 K (Hartree): -417.03413
Internal energy at 298.15 K (Hartree): -417.025558
Enthalpy at 298.15 K (Hartree): -417.024614
Free energy at 298.15 K (Hartree): -417.067467
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1473.377326802
Atomization energy at 298.15 K (kcal/mol): -1482.217673594
Atomization enthalpy at 298.15 K (kcal/mol): -1491.108221106
Atomization free energy at 298.15 K (kcal/mol): -1366.667538825