Molecule SMILES: CC1CC11C2CN2C1C
Rotational constants A, B, C (GHz): 2.47576, 1.42047, 1.22791
Dipole moment mu (Debye): 1.6496
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1169.3513
Zero-point vibrational energy (Hartree): 0.193785
Internal energy at 0 K (Hartree): -367.157378
Internal energy at 298.15 K (Hartree): -367.148383
Enthalpy at 298.15 K (Hartree): -367.147438
Free energy at 298.15 K (Hartree): -367.190612
Heat capacity at 298.15 K (cal/mol K): 35.095
Atomization energy at 0 K (kcal/mol): -2068.1391421281
Atomization energy at 298.15 K (kcal/mol): -2082.0478791131
Atomization enthalpy at 298.15 K (kcal/mol): -2094.495147637
Atomization free energy at 298.15 K (kcal/mol): -1919.6303521521