Molecule SMILES: CC12C3N1CC2=CC3=O
Rotational constants A, B, C (GHz): 3.00893, 1.62654, 1.39066
Dipole moment mu (Debye): 3.4626
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 964.9299
Zero-point vibrational energy (Hartree): 0.123765
Internal energy at 0 K (Hartree): -400.656179
Internal energy at 298.15 K (Hartree): -400.648874
Enthalpy at 298.15 K (Hartree): -400.647929
Free energy at 298.15 K (Hartree): -400.687683
Heat capacity at 298.15 K (cal/mol K): 28.703
Atomization energy at 0 K (kcal/mol): -1617.984265816
Atomization energy at 298.15 K (kcal/mol): -1627.621549038
Atomization enthalpy at 298.15 K (kcal/mol): -1636.510841532
Atomization free energy at 298.15 K (kcal/mol): -1508.246746914