Molecule SMILES: CC1C=CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.32087, 1.95518, 1.24476
Dipole moment mu (Debye): 3.4113
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1020.2964
Zero-point vibrational energy (Hartree): 0.149287
Internal energy at 0 K (Hartree): -401.984639
Internal energy at 298.15 K (Hartree): -401.976859
Enthalpy at 298.15 K (Hartree): -401.975915
Free energy at 298.15 K (Hartree): -402.016926
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1823.7532520421
Atomization energy at 298.15 K (kcal/mol): -1834.8695739771
Atomization enthalpy at 298.15 K (kcal/mol): -1844.94548599
Atomization free energy at 298.15 K (kcal/mol): -1701.1361109151