Molecule SMILES: CC12CN1C1CC21
Rotational constants A, B, C (GHz): 5.17681, 2.71535, 2.32301
Dipole moment mu (Debye): 1.5344
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 642.5024
Zero-point vibrational energy (Hartree): 0.137042
Internal energy at 0 K (Hartree): -288.555445
Internal energy at 298.15 K (Hartree): -288.549299
Enthalpy at 298.15 K (Hartree): -288.548355
Free energy at 298.15 K (Hartree): -288.584842
Heat capacity at 298.15 K (cal/mol K): 24.701
Atomization energy at 0 K (kcal/mol): -1498.802108955
Atomization energy at 298.15 K (kcal/mol): -1509.1660475991
Atomization enthalpy at 298.15 K (kcal/mol): -1518.05722262
Atomization free energy at 298.15 K (kcal/mol): -1392.8817273