Molecule SMILES: CC1=NC=C(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.1829, 1.40235, 0.98526
Dipole moment mu (Debye): 1.525
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1186.8029
Zero-point vibrational energy (Hartree): 0.135971
Internal energy at 0 K (Hartree): -418.064961
Internal energy at 298.15 K (Hartree): -418.05643
Enthalpy at 298.15 K (Hartree): -418.055485
Free energy at 298.15 K (Hartree): -418.09812
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1725.551858596
Atomization energy at 298.15 K (kcal/mol): -1735.307741019
Atomization enthalpy at 298.15 K (kcal/mol): -1744.790029518
Atomization free energy at 298.15 K (kcal/mol): -1609.8592792841