Molecule SMILES: CC1CC(C1C)N1CC1
Rotational constants A, B, C (GHz): 2.98462, 1.07912, 0.91045
Dipole moment mu (Debye): 1.0389
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1412.4568
Zero-point vibrational energy (Hartree): 0.217087
Internal energy at 0 K (Hartree): -368.375698
Internal energy at 298.15 K (Hartree): -368.365981
Enthalpy at 298.15 K (Hartree): -368.365036
Free energy at 298.15 K (Hartree): -368.410208
Heat capacity at 298.15 K (cal/mol K): 37.13
Atomization energy at 0 K (kcal/mol): -2204.7942870941
Atomization energy at 298.15 K (kcal/mol): -2220.0270680691
Atomization enthalpy at 298.15 K (kcal/mol): -2233.660328603
Atomization free energy at 298.15 K (kcal/mol): -2043.7152368301