Molecule SMILES: OC1CC1C1=CN=CN1
Rotational constants A, B, C (GHz): 3.70665, 1.17275, 1.05021
Dipole moment mu (Debye): 3.3414
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1157.5228
Zero-point vibrational energy (Hartree): 0.137826
Internal energy at 0 K (Hartree): -418.02354
Internal energy at 298.15 K (Hartree): -418.015558
Enthalpy at 298.15 K (Hartree): -418.014614
Free energy at 298.15 K (Hartree): -418.05691
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1699.5598083071
Atomization energy at 298.15 K (kcal/mol): -1709.6601931711
Atomization enthalpy at 298.15 K (kcal/mol): -1719.143109179
Atomization free energy at 298.15 K (kcal/mol): -1583.9996333941