Molecule SMILES: CC1C2CC1C2N1CC1
Rotational constants A, B, C (GHz): 3.41549, 1.18731, 1.02615
Dipole moment mu (Debye): 1.0577
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1263.9786
Zero-point vibrational energy (Hartree): 0.195199
Internal energy at 0 K (Hartree): -367.122227
Internal energy at 298.15 K (Hartree): -367.113888
Enthalpy at 298.15 K (Hartree): -367.112944
Free energy at 298.15 K (Hartree): -367.15538
Heat capacity at 298.15 K (cal/mol K): 32.996
Atomization energy at 0 K (kcal/mol): -2046.0815732691
Atomization energy at 298.15 K (kcal/mol): -2060.4019561581
Atomization enthalpy at 298.15 K (kcal/mol): -2072.849852191
Atomization free energy at 298.15 K (kcal/mol): -1897.5219550641