Molecule SMILES: CC1=CC2NC2C1C=O
Rotational constants A, B, C (GHz): 2.46135, 1.60941, 1.08571
Dipole moment mu (Debye): 3.3834
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1115.7955
Zero-point vibrational energy (Hartree): 0.147465
Internal energy at 0 K (Hartree): -401.942404
Internal energy at 298.15 K (Hartree): -401.934052
Enthalpy at 298.15 K (Hartree): -401.933108
Free energy at 298.15 K (Hartree): -401.97589
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1797.250409427
Atomization energy at 298.15 K (kcal/mol): -1808.0077962141
Atomization enthalpy at 298.15 K (kcal/mol): -1818.083708227
Atomization free energy at 298.15 K (kcal/mol): -1675.385651591