Molecule SMILES: CC12CN1C1C3CC1C23
Rotational constants A, B, C (GHz): 3.6038, 1.63075, 1.4269
Dipole moment mu (Debye): 1.3706
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0991
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 985.2212
Zero-point vibrational energy (Hartree): 0.173228
Internal energy at 0 K (Hartree): -365.943277
Internal energy at 298.15 K (Hartree): -365.936374
Enthalpy at 298.15 K (Hartree): -365.935429
Free energy at 298.15 K (Hartree): -365.974064
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1934.131457633
Atomization energy at 298.15 K (kcal/mol): -1947.5758379581
Atomization enthalpy at 298.15 K (kcal/mol): -1958.837114472
Atomization free energy at 298.15 K (kcal/mol): -1797.458114906