Molecule SMILES: CC12NC1C=CC2=O
Rotational constants A, B, C (GHz): 2.80144, 2.73893, 1.63998
Dipole moment mu (Debye): 3.7115
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 791.9268
Zero-point vibrational energy (Hartree): 0.119474
Internal energy at 0 K (Hartree): -362.664928
Internal energy at 298.15 K (Hartree): -362.657993
Enthalpy at 298.15 K (Hartree): -362.657048
Free energy at 298.15 K (Hartree): -362.695793
Heat capacity at 298.15 K (cal/mol K): 26.459
Atomization energy at 0 K (kcal/mol): -1527.322393005
Atomization energy at 298.15 K (kcal/mol): -1536.302674304
Atomization enthalpy at 298.15 K (kcal/mol): -1544.599598302
Atomization free energy at 298.15 K (kcal/mol): -1426.311014257