Molecule SMILES: CC1N(C)C=CC1=NO
Rotational constants A, B, C (GHz): 3.17119, 1.1973, 0.9194
Dipole moment mu (Debye): 2.4949
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1281.2532
Zero-point vibrational energy (Hartree): 0.158496
Internal energy at 0 K (Hartree): -419.18091
Internal energy at 298.15 K (Hartree): -419.171549
Enthalpy at 298.15 K (Hartree): -419.170604
Free energy at 298.15 K (Hartree): -419.214862
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1797.968279723
Atomization energy at 298.15 K (kcal/mol): -1808.9804351641
Atomization enthalpy at 298.15 K (kcal/mol): -1819.648715673
Atomization free energy at 298.15 K (kcal/mol): -1669.402353276