Molecule SMILES: C1C(=NO)C=CN1C=O
Rotational constants A, B, C (GHz): 6.39262, 0.85891, 0.7608
Dipole moment mu (Debye): 2.2149
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1386.984
Zero-point vibrational energy (Hartree): 0.112815
Internal energy at 0 K (Hartree): -453.941113
Internal energy at 298.15 K (Hartree): -453.932987
Enthalpy at 298.15 K (Hartree): -453.932042
Free energy at 298.15 K (Hartree): -453.974147
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1511.502891115
Atomization energy at 298.15 K (kcal/mol): -1519.735181686
Atomization enthalpy at 298.15 K (kcal/mol): -1528.031478175
Atomization free energy at 298.15 K (kcal/mol): -1408.846811278