Molecule SMILES: CC1(CC1)CCN2CC2
Rotational constants A, B, C (GHz): 3.99552, 0.73053, 0.70452
Dipole moment mu (Debye): 1.0906
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1739.5738
Zero-point vibrational energy (Hartree): 0.216745
Internal energy at 0 K (Hartree): -368.371557
Internal energy at 298.15 K (Hartree): -368.361652
Enthalpy at 298.15 K (Hartree): -368.360708
Free energy at 298.15 K (Hartree): -368.406999
Heat capacity at 298.15 K (cal/mol K): 37.416
Atomization energy at 0 K (kcal/mol): -2202.195772325
Atomization energy at 298.15 K (kcal/mol): -2217.310581608
Atomization enthalpy at 298.15 K (kcal/mol): -2230.944469651
Atomization free energy at 298.15 K (kcal/mol): -2041.701560449