Molecule SMILES: CC12CC3CN(C1)C23C
Rotational constants A, B, C (GHz): 2.32216, 1.79945, 1.59196
Dipole moment mu (Debye): 1.4856
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1021.0878
Zero-point vibrational energy (Hartree): 0.194691
Internal energy at 0 K (Hartree): -367.167997
Internal energy at 298.15 K (Hartree): -367.159671
Enthalpy at 298.15 K (Hartree): -367.158727
Free energy at 298.15 K (Hartree): -367.200067
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -2074.8026601991
Atomization energy at 298.15 K (kcal/mol): -2089.1312007051
Atomization enthalpy at 298.15 K (kcal/mol): -2101.579096738
Atomization free energy at 298.15 K (kcal/mol): -1925.5634497471