Molecule SMILES: C(C1CC2CC12)N1CC1
Rotational constants A, B, C (GHz): 4.7361, 0.8545, 0.82124
Dipole moment mu (Debye): 1.0626
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1492.674
Zero-point vibrational energy (Hartree): 0.195299
Internal energy at 0 K (Hartree): -367.145655
Internal energy at 298.15 K (Hartree): -367.137212
Enthalpy at 298.15 K (Hartree): -367.136268
Free energy at 298.15 K (Hartree): -367.179359
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -2060.782854121
Atomization energy at 298.15 K (kcal/mol): -2075.0379760741
Atomization enthalpy at 298.15 K (kcal/mol): -2087.485872107
Atomization free energy at 298.15 K (kcal/mol): -1912.5689933751