Molecule SMILES: CC1OC=NCCC1=O
Rotational constants A, B, C (GHz): 2.27242, 1.72933, 1.17706
Dipole moment mu (Debye): 1.42
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1072.1272
Zero-point vibrational energy (Hartree): 0.147571
Internal energy at 0 K (Hartree): -439.104356
Internal energy at 298.15 K (Hartree): -439.09575
Enthalpy at 298.15 K (Hartree): -439.094806
Free energy at 298.15 K (Hartree): -439.138186
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1762.200894232
Atomization energy at 298.15 K (kcal/mol): -1772.7982662241
Atomization enthalpy at 298.15 K (kcal/mol): -1782.874178237
Atomization free energy at 298.15 K (kcal/mol): -1640.2959758201