Molecule SMILES: CC1N2CC2C2CC12C
Rotational constants A, B, C (GHz): 2.40163, 1.77972, 1.33853
Dipole moment mu (Debye): 1.391
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1070.5349
Zero-point vibrational energy (Hartree): 0.195242
Internal energy at 0 K (Hartree): -367.183613
Internal energy at 298.15 K (Hartree): -367.175253
Enthalpy at 298.15 K (Hartree): -367.174309
Free energy at 298.15 K (Hartree): -367.215777
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -2084.601840743
Atomization energy at 298.15 K (kcal/mol): -2098.9090459431
Atomization enthalpy at 298.15 K (kcal/mol): -2111.356941976
Atomization free energy at 298.15 K (kcal/mol): -1935.421616137