Molecule SMILES: O=CC1CN2C=CC=C12
Rotational constants A, B, C (GHz): 4.12315, 1.21072, 1.05907
Dipole moment mu (Debye): 1.9908
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1122.0774
Zero-point vibrational energy (Hartree): 0.12546
Internal energy at 0 K (Hartree): -400.754678
Internal energy at 298.15 K (Hartree): -400.747159
Enthalpy at 298.15 K (Hartree): -400.746215
Free energy at 298.15 K (Hartree): -400.787541
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1679.793274807
Atomization energy at 298.15 K (kcal/mol): -1689.296271103
Atomization enthalpy at 298.15 K (kcal/mol): -1698.186191106
Atomization free energy at 298.15 K (kcal/mol): -1570.908540636