Molecule SMILES: CC1(C=O)C=CC2NC12
Rotational constants A, B, C (GHz): 2.81651, 1.45926, 1.28023
Dipole moment mu (Debye): 2.5643
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1050.5274
Zero-point vibrational energy (Hartree): 0.147256
Internal energy at 0 K (Hartree): -401.934684
Internal energy at 298.15 K (Hartree): -401.926491
Enthalpy at 298.15 K (Hartree): -401.925547
Free energy at 298.15 K (Hartree): -401.967492
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1792.4060399471
Atomization energy at 298.15 K (kcal/mol): -1803.263200665
Atomization enthalpy at 298.15 K (kcal/mol): -1813.339112678
Atomization free energy at 298.15 K (kcal/mol): -1670.115831009