Molecule SMILES: CC12CN3C(C=CC1)C23
Rotational constants A, B, C (GHz): 2.63447, 1.98677, 1.42953
Dipole moment mu (Debye): 1.885
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 974.898
Zero-point vibrational energy (Hartree): 0.173211
Internal energy at 0 K (Hartree): -365.985175
Internal energy at 298.15 K (Hartree): -365.977917
Enthalpy at 298.15 K (Hartree): -365.976973
Free energy at 298.15 K (Hartree): -366.016156
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1960.422829715
Atomization energy at 298.15 K (kcal/mol): -1973.644444345
Atomization enthalpy at 298.15 K (kcal/mol): -1984.906348368
Atomization free energy at 298.15 K (kcal/mol): -1823.871223734