Molecule SMILES: O=CC1=CC2CCN2C1
Rotational constants A, B, C (GHz): 4.24255, 1.10426, 0.98507
Dipole moment mu (Debye): 3.4018
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1212.1958
Zero-point vibrational energy (Hartree): 0.149118
Internal energy at 0 K (Hartree): -401.945365
Internal energy at 298.15 K (Hartree): -401.937748
Enthalpy at 298.15 K (Hartree): -401.936804
Free energy at 298.15 K (Hartree): -401.977838
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1799.108463576
Atomization energy at 298.15 K (kcal/mol): -1810.3270694781
Atomization enthalpy at 298.15 K (kcal/mol): -1820.402981491
Atomization free energy at 298.15 K (kcal/mol): -1676.6080391231