Molecule SMILES: CC1C2CCC12N1CC1
Rotational constants A, B, C (GHz): 2.85149, 1.34451, 1.12767
Dipole moment mu (Debye): 1.0949
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1199.9211
Zero-point vibrational energy (Hartree): 0.194417
Internal energy at 0 K (Hartree): -367.151764
Internal energy at 298.15 K (Hartree): -367.143028
Enthalpy at 298.15 K (Hartree): -367.142084
Free energy at 298.15 K (Hartree): -367.18492
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -2064.6163066021
Atomization energy at 298.15 K (kcal/mol): -2078.6875684181
Atomization enthalpy at 298.15 K (kcal/mol): -2091.135464451
Atomization free energy at 298.15 K (kcal/mol): -1916.0585709241