Molecule SMILES: C1CC11C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.78653, 1.57152, 1.37523
Dipole moment mu (Debye): 1.013
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 975.7727
Zero-point vibrational energy (Hartree): 0.147898
Internal energy at 0 K (Hartree): -364.663656
Internal energy at 298.15 K (Hartree): -364.656764
Enthalpy at 298.15 K (Hartree): -364.65582
Free energy at 298.15 K (Hartree): -364.694508
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1759.009383458
Atomization energy at 298.15 K (kcal/mol): -1770.6835608941
Atomization enthalpy at 298.15 K (kcal/mol): -1780.759472907
Atomization free energy at 298.15 K (kcal/mol): -1635.7477905881