Molecule SMILES: CC1=CC2C3N2CC13C
Rotational constants A, B, C (GHz): 2.56127, 1.89519, 1.38028
Dipole moment mu (Debye): 1.9884
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1010.6523
Zero-point vibrational energy (Hartree): 0.17139
Internal energy at 0 K (Hartree): -365.977943
Internal energy at 298.15 K (Hartree): -365.970003
Enthalpy at 298.15 K (Hartree): -365.969059
Free energy at 298.15 K (Hartree): -366.009725
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1955.884684627
Atomization energy at 298.15 K (kcal/mol): -1968.6783381191
Atomization enthalpy at 298.15 K (kcal/mol): -1979.940242142
Atomization free energy at 298.15 K (kcal/mol): -1819.8357133551