Molecule SMILES: CCN1CC1CC(C)C
Rotational constants A, B, C (GHz): 2.82754, 0.8405, 0.73238
Dipole moment mu (Debye): 1.1266
Isotropic polarizability alpha (Bohr^3): 94.01
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1724.8405
Zero-point vibrational energy (Hartree): 0.238739
Internal energy at 0 K (Hartree): -369.594161
Internal energy at 298.15 K (Hartree): -369.58307
Enthalpy at 298.15 K (Hartree): -369.582126
Free energy at 298.15 K (Hartree): -369.630543
Heat capacity at 298.15 K (cal/mol K): 41.137
Atomization energy at 0 K (kcal/mol): -2341.539165847
Atomization energy at 298.15 K (kcal/mol): -2357.6868549441
Atomization enthalpy at 298.15 K (kcal/mol): -2372.506734997
Atomization free energy at 298.15 K (kcal/mol): -2168.263850659