Molecule SMILES: O=CC1=CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.94102, 1.39939, 1.1895
Dipole moment mu (Debye): 3.3976
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1020.3191
Zero-point vibrational energy (Hartree): 0.126029
Internal energy at 0 K (Hartree): -400.719907
Internal energy at 298.15 K (Hartree): -400.713163
Enthalpy at 298.15 K (Hartree): -400.712219
Free energy at 298.15 K (Hartree): -400.751218
Heat capacity at 298.15 K (cal/mol K): 26.497
Atomization energy at 0 K (kcal/mol): -1657.974159368
Atomization energy at 298.15 K (kcal/mol): -1667.963475139
Atomization enthalpy at 298.15 K (kcal/mol): -1676.853395142
Atomization free energy at 298.15 K (kcal/mol): -1548.1155312291