Molecule SMILES: O=CNC1COC=NC1
Rotational constants A, B, C (GHz): 3.75492, 1.0011, 0.89146
Dipole moment mu (Debye): 3.4336
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1288.4674
Zero-point vibrational energy (Hartree): 0.137815
Internal energy at 0 K (Hartree): -455.178315
Internal energy at 298.15 K (Hartree): -455.16998
Enthalpy at 298.15 K (Hartree): -455.169036
Free energy at 298.15 K (Hartree): -455.212872
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1660.006661019
Atomization energy at 298.15 K (kcal/mol): -1669.884907697
Atomization enthalpy at 298.15 K (kcal/mol): -1679.367823705
Atomization free energy at 298.15 K (kcal/mol): -1544.935315617