Molecule SMILES: CC12CC1C=CC1NC21
Rotational constants A, B, C (GHz): 2.55772, 1.78819, 1.36109
Dipole moment mu (Debye): 1.4799
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1026.1523
Zero-point vibrational energy (Hartree): 0.173389
Internal energy at 0 K (Hartree): -365.992097
Internal energy at 298.15 K (Hartree): -365.984538
Enthalpy at 298.15 K (Hartree): -365.983594
Free energy at 298.15 K (Hartree): -366.023539
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1964.7664470131
Atomization energy at 298.15 K (kcal/mol): -1977.7991814341
Atomization enthalpy at 298.15 K (kcal/mol): -1989.061085457
Atomization free energy at 298.15 K (kcal/mol): -1828.5041226811