Molecule SMILES: CC1=CC=CCC2NC12
Rotational constants A, B, C (GHz): 2.46533, 1.64584, 1.14811
Dipole moment mu (Debye): 1.777
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1132.8923
Zero-point vibrational energy (Hartree): 0.173041
Internal energy at 0 K (Hartree): -366.001774
Internal energy at 298.15 K (Hartree): -365.993611
Enthalpy at 298.15 K (Hartree): -365.992667
Free energy at 298.15 K (Hartree): -366.034541
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1970.8388516061
Atomization energy at 298.15 K (kcal/mol): -1983.4925705911
Atomization enthalpy at 298.15 K (kcal/mol): -1994.754474614
Atomization free energy at 298.15 K (kcal/mol): -1835.4079766991