Molecule SMILES: O=C1CC2CC2NC=C1
Rotational constants A, B, C (GHz): 2.61665, 1.6288, 1.16328
Dipole moment mu (Debye): 5.4788
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1066.3183
Zero-point vibrational energy (Hartree): 0.150428
Internal energy at 0 K (Hartree): -401.960561
Internal energy at 298.15 K (Hartree): -401.952897
Enthalpy at 298.15 K (Hartree): -401.951953
Free energy at 298.15 K (Hartree): -401.992803
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1808.6440903401
Atomization energy at 298.15 K (kcal/mol): -1819.833203319
Atomization enthalpy at 298.15 K (kcal/mol): -1829.909115332
Atomization free energy at 298.15 K (kcal/mol): -1685.9987113081