Molecule SMILES: C1C2CC(C12)N1CC1
Rotational constants A, B, C (GHz): 5.52272, 1.38172, 1.23186
Dipole moment mu (Debye): 0.8051
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1027.481
Zero-point vibrational energy (Hartree): 0.166559
Internal energy at 0 K (Hartree): -327.85986
Internal energy at 298.15 K (Hartree): -327.852702
Enthalpy at 298.15 K (Hartree): -327.851758
Free energy at 298.15 K (Hartree): -327.891351
Heat capacity at 298.15 K (cal/mol K): 28.08
Atomization energy at 0 K (kcal/mol): -1785.6345903281
Atomization energy at 298.15 K (kcal/mol): -1798.0297756051
Atomization enthalpy at 298.15 K (kcal/mol): -1808.699311132
Atomization free energy at 298.15 K (kcal/mol): -1658.5301323421