Molecule SMILES: CC1CC2=CCC(=O)N12
Rotational constants A, B, C (GHz): 2.63266, 1.61777, 1.06505
Dipole moment mu (Debye): 3.7514
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1130.7137
Zero-point vibrational energy (Hartree): 0.148072
Internal energy at 0 K (Hartree): -401.973076
Internal energy at 298.15 K (Hartree): -401.964969
Enthalpy at 298.15 K (Hartree): -401.964025
Free energy at 298.15 K (Hartree): -402.0061
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1816.4973654751
Atomization energy at 298.15 K (kcal/mol): -1827.4084919671
Atomization enthalpy at 298.15 K (kcal/mol): -1837.48440398
Atomization free energy at 298.15 K (kcal/mol): -1694.3426984811