Molecule SMILES: CC1=CC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.86205, 1.5727, 1.10881
Dipole moment mu (Debye): 3.7676
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1101.9819
Zero-point vibrational energy (Hartree): 0.14935
Internal energy at 0 K (Hartree): -401.991641
Internal energy at 298.15 K (Hartree): -401.983657
Enthalpy at 298.15 K (Hartree): -401.982713
Free energy at 298.15 K (Hartree): -402.024055
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1828.1470700601
Atomization energy at 298.15 K (kcal/mol): -1839.1353801591
Atomization enthalpy at 298.15 K (kcal/mol): -1849.211292172
Atomization free energy at 298.15 K (kcal/mol): -1705.6096225761