Molecule SMILES: CN1CC1C1CC2CC12
Rotational constants A, B, C (GHz): 3.72763, 1.05501, 0.92363
Dipole moment mu (Debye): 1.4759
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1346.0495
Zero-point vibrational energy (Hartree): 0.19488
Internal energy at 0 K (Hartree): -367.14466
Internal energy at 298.15 K (Hartree): -367.136031
Enthalpy at 298.15 K (Hartree): -367.135087
Free energy at 298.15 K (Hartree): -367.178216
Heat capacity at 298.15 K (cal/mol K): 33.584
Atomization energy at 0 K (kcal/mol): -2060.158482666
Atomization energy at 298.15 K (kcal/mol): -2074.2968879451
Atomization enthalpy at 298.15 K (kcal/mol): -2086.744783978
Atomization free energy at 298.15 K (kcal/mol): -1911.851750588