Molecule SMILES: CC1C2CC1(C)N1CC21
Rotational constants A, B, C (GHz): 2.44174, 1.7535, 1.45315
Dipole moment mu (Debye): 1.3974
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1043.5574
Zero-point vibrational energy (Hartree): 0.195475
Internal energy at 0 K (Hartree): -367.163127
Internal energy at 298.15 K (Hartree): -367.155043
Enthalpy at 298.15 K (Hartree): -367.154099
Free energy at 298.15 K (Hartree): -367.194939
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -2071.746691369
Atomization energy at 298.15 K (kcal/mol): -2086.2270890531
Atomization enthalpy at 298.15 K (kcal/mol): -2098.674985086
Atomization free energy at 298.15 K (kcal/mol): -1922.3455835951