Molecule SMILES: OCC1CN1C(=N)C=O
Rotational constants A, B, C (GHz): 2.98927, 1.1355, 0.88268
Dipole moment mu (Debye): 3.6456
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1277.8982
Zero-point vibrational energy (Hartree): 0.1354
Internal energy at 0 K (Hartree): -455.120452
Internal energy at 298.15 K (Hartree): -455.111748
Enthalpy at 298.15 K (Hartree): -455.110804
Free energy at 298.15 K (Hartree): -455.154203
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1623.697107752
Atomization energy at 298.15 K (kcal/mol): -1633.343803609
Atomization enthalpy at 298.15 K (kcal/mol): -1642.826719617
Atomization free energy at 298.15 K (kcal/mol): -1508.119990096