Molecule SMILES: CC1C=CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.72916, 1.28997, 1.08829
Dipole moment mu (Debye): 3.7809
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1128.8258
Zero-point vibrational energy (Hartree): 0.149033
Internal energy at 0 K (Hartree): -401.987383
Internal energy at 298.15 K (Hartree): -401.979514
Enthalpy at 298.15 K (Hartree): -401.97857
Free energy at 298.15 K (Hartree): -402.01982
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1825.4751367381
Atomization energy at 298.15 K (kcal/mol): -1836.5356103721
Atomization enthalpy at 298.15 K (kcal/mol): -1846.611522385
Atomization free energy at 298.15 K (kcal/mol): -1702.9521219611