Molecule SMILES: CC12CN3C1C=CC23C
Rotational constants A, B, C (GHz): 2.11836, 2.0244, 1.72492
Dipole moment mu (Debye): 1.8704
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 964.3538
Zero-point vibrational energy (Hartree): 0.170941
Internal energy at 0 K (Hartree): -365.943884
Internal energy at 298.15 K (Hartree): -365.935945
Enthalpy at 298.15 K (Hartree): -365.935001
Free energy at 298.15 K (Hartree): -365.97557
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1934.512355596
Atomization energy at 298.15 K (kcal/mol): -1947.3066365971
Atomization enthalpy at 298.15 K (kcal/mol): -1958.56854062
Atomization free energy at 298.15 K (kcal/mol): -1798.40314346