Molecule SMILES: CC1=CC2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.42242, 1.69069, 1.08695
Dipole moment mu (Debye): 3.3364
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1119.4878
Zero-point vibrational energy (Hartree): 0.149553
Internal energy at 0 K (Hartree): -401.999348
Internal energy at 298.15 K (Hartree): -401.991458
Enthalpy at 298.15 K (Hartree): -401.990514
Free energy at 298.15 K (Hartree): -402.031579
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1832.9832819231
Atomization energy at 298.15 K (kcal/mol): -1844.0305778681
Atomization enthalpy at 298.15 K (kcal/mol): -1854.106489881
Atomization free energy at 298.15 K (kcal/mol): -1710.3310002921