Molecule SMILES: CC1C2CC3N2CC13C
Rotational constants A, B, C (GHz): 2.21464, 2.06451, 1.50033
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1010.3649
Zero-point vibrational energy (Hartree): 0.196087
Internal energy at 0 K (Hartree): -367.168025
Internal energy at 298.15 K (Hartree): -367.160137
Enthalpy at 298.15 K (Hartree): -367.159192
Free energy at 298.15 K (Hartree): -367.199717
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -2074.820230451
Atomization energy at 298.15 K (kcal/mol): -2089.4236198991
Atomization enthalpy at 298.15 K (kcal/mol): -2101.870888423
Atomization free energy at 298.15 K (kcal/mol): -1925.3438215971