Molecule SMILES: C1C2C3C4CC2C1N34
Rotational constants A, B, C (GHz): 4.00514, 2.79735, 2.47305
Dipole moment mu (Debye): 1.7078
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.1057
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 657.5489
Zero-point vibrational energy (Hartree): 0.147085
Internal energy at 0 K (Hartree): -326.701159
Internal energy at 298.15 K (Hartree): -326.696189
Enthalpy at 298.15 K (Hartree): -326.695245
Free energy at 298.15 K (Hartree): -326.729804
Heat capacity at 298.15 K (cal/mol K): 22.167
Atomization energy at 0 K (kcal/mol): -1686.3909044331
Atomization energy at 298.15 K (kcal/mol): -1698.3819739141
Atomization enthalpy at 298.15 K (kcal/mol): -1707.865517431
Atomization free energy at 298.15 K (kcal/mol): -1570.8715176051