Molecule SMILES: CC12CC=CC=CC1N2
Rotational constants A, B, C (GHz): 2.84194, 1.5825, 1.21546
Dipole moment mu (Debye): 1.4296
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1086.4633
Zero-point vibrational energy (Hartree): 0.173133
Internal energy at 0 K (Hartree): -366.006141
Internal energy at 298.15 K (Hartree): -365.998163
Enthalpy at 298.15 K (Hartree): -365.997219
Free energy at 298.15 K (Hartree): -366.038099
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1973.5791834091
Atomization energy at 298.15 K (kcal/mol): -1986.3489915591
Atomization enthalpy at 298.15 K (kcal/mol): -1997.610895582
Atomization free energy at 298.15 K (kcal/mol): -1837.6406537211