Molecule SMILES: CC1C2C=C(C)C(=O)N12
Rotational constants A, B, C (GHz): 2.59677, 1.56615, 1.32468
Dipole moment mu (Debye): 4.0463
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1053.18
Zero-point vibrational energy (Hartree): 0.147391
Internal energy at 0 K (Hartree): -401.972446
Internal energy at 298.15 K (Hartree): -401.963994
Enthalpy at 298.15 K (Hartree): -401.96305
Free energy at 298.15 K (Hartree): -402.005431
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1816.1020348051
Atomization energy at 298.15 K (kcal/mol): -1826.7966706921
Atomization enthalpy at 298.15 K (kcal/mol): -1836.872582705
Atomization free energy at 298.15 K (kcal/mol): -1693.9228949601