Molecule SMILES: CC12CN1CCC21CC1
Rotational constants A, B, C (GHz): 2.36279, 1.79712, 1.30441
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1078.6804
Zero-point vibrational energy (Hartree): 0.195566
Internal energy at 0 K (Hartree): -367.189809
Internal energy at 298.15 K (Hartree): -367.181556
Enthalpy at 298.15 K (Hartree): -367.180612
Free energy at 298.15 K (Hartree): -367.222012
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -2088.489886507
Atomization energy at 298.15 K (kcal/mol): -2102.8642351701
Atomization enthalpy at 298.15 K (kcal/mol): -2115.312131203
Atomization free energy at 298.15 K (kcal/mol): -1939.334134752