Molecule SMILES: CCN1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.28162, 1.09558, 1.05979
Dipole moment mu (Debye): 1.046
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1264.3164
Zero-point vibrational energy (Hartree): 0.196256
Internal energy at 0 K (Hartree): -367.160346
Internal energy at 298.15 K (Hartree): -367.152555
Enthalpy at 298.15 K (Hartree): -367.151611
Free energy at 298.15 K (Hartree): -367.192579
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -2070.00158884
Atomization energy at 298.15 K (kcal/mol): -2084.6658466611
Atomization enthalpy at 298.15 K (kcal/mol): -2097.113742694
Atomization free energy at 298.15 K (kcal/mol): -1920.864662355