Molecule SMILES: CC1=CC2C3NC2C13O
Rotational constants A, B, C (GHz): 2.99399, 1.78031, 1.28966
Dipole moment mu (Debye): 2.4841
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 994.2057
Zero-point vibrational energy (Hartree): 0.147889
Internal energy at 0 K (Hartree): -401.873308
Internal energy at 298.15 K (Hartree): -401.865628
Enthalpy at 298.15 K (Hartree): -401.864684
Free energy at 298.15 K (Hartree): -401.904987
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1753.892047563
Atomization energy at 298.15 K (kcal/mol): -1765.0711203981
Atomization enthalpy at 298.15 K (kcal/mol): -1775.147032411
Atomization free energy at 298.15 K (kcal/mol): -1630.8933809641