Molecule SMILES: OC1C2CC1(C2)N1CC1
Rotational constants A, B, C (GHz): 2.75427, 1.4785, 1.19168
Dipole moment mu (Debye): 2.2183
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1105.8145
Zero-point vibrational energy (Hartree): 0.171208
Internal energy at 0 K (Hartree): -403.060271
Internal energy at 298.15 K (Hartree): -403.0521
Enthalpy at 298.15 K (Hartree): -403.051156
Free energy at 298.15 K (Hartree): -403.093152
Heat capacity at 298.15 K (cal/mol K): 32.269
Atomization energy at 0 K (kcal/mol): -1870.8703928161
Atomization energy at 298.15 K (kcal/mol): -1883.51846422
Atomization enthalpy at 298.15 K (kcal/mol): -1894.780368243
Atomization free energy at 298.15 K (kcal/mol): -1735.255030263