Molecule SMILES: CCC12CN=C(N)C1O2
Rotational constants A, B, C (GHz): 4.22637, 1.08908, 0.96995
Dipole moment mu (Debye): 1.9039
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1266.1842
Zero-point vibrational energy (Hartree): 0.159905
Internal energy at 0 K (Hartree): -419.211282
Internal energy at 298.15 K (Hartree): -419.202651
Enthalpy at 298.15 K (Hartree): -419.201707
Free energy at 298.15 K (Hartree): -419.244449
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1817.026983071
Atomization energy at 298.15 K (kcal/mol): -1828.4972200821
Atomization enthalpy at 298.15 K (kcal/mol): -1839.1661281
Atomization free energy at 298.15 K (kcal/mol): -1687.968462059