Molecule SMILES: CC12CC1C1CN21
Rotational constants A, B, C (GHz): 4.93408, 2.7773, 2.35281
Dipole moment mu (Debye): 1.3658
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 639.859
Zero-point vibrational energy (Hartree): 0.137022
Internal energy at 0 K (Hartree): -288.555332
Internal energy at 298.15 K (Hartree): -288.549165
Enthalpy at 298.15 K (Hartree): -288.548221
Free energy at 298.15 K (Hartree): -288.584766
Heat capacity at 298.15 K (cal/mol K): 24.701
Atomization energy at 0 K (kcal/mol): -1498.7312004381
Atomization energy at 298.15 K (kcal/mol): -1509.0819613931
Atomization enthalpy at 298.15 K (kcal/mol): -1517.973136414
Atomization free energy at 298.15 K (kcal/mol): -1392.834036616