Molecule SMILES: CC1C2N1C1CCC21C
Rotational constants A, B, C (GHz): 2.86552, 1.403, 1.19696
Dipole moment mu (Debye): 1.5389
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1169.2648
Zero-point vibrational energy (Hartree): 0.194076
Internal energy at 0 K (Hartree): -367.154334
Internal energy at 298.15 K (Hartree): -367.145783
Enthalpy at 298.15 K (Hartree): -367.144839
Free energy at 298.15 K (Hartree): -367.186725
Heat capacity at 298.15 K (cal/mol K): 34.4
Atomization energy at 0 K (kcal/mol): -2066.229004732
Atomization energy at 298.15 K (kcal/mol): -2080.416355713
Atomization enthalpy at 298.15 K (kcal/mol): -2092.864251746
Atomization free energy at 298.15 K (kcal/mol): -1917.191224669