Molecule SMILES: CN1CC1C1=COC=N1
Rotational constants A, B, C (GHz): 3.92004, 1.12597, 1.05222
Dipole moment mu (Debye): 1.4648
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1173.3822
Zero-point vibrational energy (Hartree): 0.137318
Internal energy at 0 K (Hartree): -418.002111
Internal energy at 298.15 K (Hartree): -417.994321
Enthalpy at 298.15 K (Hartree): -417.993377
Free energy at 298.15 K (Hartree): -418.034905
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1686.1129179461
Atomization energy at 298.15 K (kcal/mol): -1696.3337845381
Atomization enthalpy at 298.15 K (kcal/mol): -1705.816700546
Atomization free energy at 298.15 K (kcal/mol): -1570.191297849