Molecule SMILES: CC1CN1C12CC1CC2
Rotational constants A, B, C (GHz): 3.26095, 1.21352, 1.11739
Dipole moment mu (Debye): 1.0342
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1218.9593
Zero-point vibrational energy (Hartree): 0.194226
Internal energy at 0 K (Hartree): -367.150825
Internal energy at 298.15 K (Hartree): -367.142108
Enthalpy at 298.15 K (Hartree): -367.141164
Free energy at 298.15 K (Hartree): -367.184372
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -2064.027075651
Atomization energy at 298.15 K (kcal/mol): -2078.1102601381
Atomization enthalpy at 298.15 K (kcal/mol): -2090.558156171
Atomization free energy at 298.15 K (kcal/mol): -1915.714695992