Molecule SMILES: CC1CN1C1C2CC1C2
Rotational constants A, B, C (GHz): 3.53653, 1.12361, 1.02669
Dipole moment mu (Debye): 1.1816
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1281.0668
Zero-point vibrational energy (Hartree): 0.195267
Internal energy at 0 K (Hartree): -367.12941
Internal energy at 298.15 K (Hartree): -367.121165
Enthalpy at 298.15 K (Hartree): -367.120221
Free energy at 298.15 K (Hartree): -367.162535
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -2050.588970416
Atomization energy at 298.15 K (kcal/mol): -2064.9683391511
Atomization enthalpy at 298.15 K (kcal/mol): -2077.416235184
Atomization free energy at 298.15 K (kcal/mol): -1902.011781959