Molecule SMILES: CC1N2CC2CC1(C)C
Rotational constants A, B, C (GHz): 2.20419, 1.64655, 1.30981
Dipole moment mu (Debye): 1.4253
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1139.5192
Zero-point vibrational energy (Hartree): 0.217923
Internal energy at 0 K (Hartree): -368.404647
Internal energy at 298.15 K (Hartree): -368.395447
Enthalpy at 298.15 K (Hartree): -368.394502
Free energy at 298.15 K (Hartree): -368.43755
Heat capacity at 298.15 K (cal/mol K): 37.154
Atomization energy at 0 K (kcal/mol): -2222.960045135
Atomization energy at 298.15 K (kcal/mol): -2238.517248263
Atomization enthalpy at 298.15 K (kcal/mol): -2252.150508797
Atomization free energy at 298.15 K (kcal/mol): -2060.872587908