Molecule SMILES: CC12C3N1CC3=CC2O
Rotational constants A, B, C (GHz): 2.50655, 2.00228, 1.39915
Dipole moment mu (Debye): 1.6967
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 960.2375
Zero-point vibrational energy (Hartree): 0.146739
Internal energy at 0 K (Hartree): -401.821202
Internal energy at 298.15 K (Hartree): -401.813291
Enthalpy at 298.15 K (Hartree): -401.812346
Free energy at 298.15 K (Hartree): -401.853106
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1721.1950636091
Atomization energy at 298.15 K (kcal/mol): -1732.2291818651
Atomization enthalpy at 298.15 K (kcal/mol): -1742.304466369
Atomization free energy at 298.15 K (kcal/mol): -1598.3375865351