Molecule SMILES: CC#CC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.25132, 1.0052, 0.84625
Dipole moment mu (Debye): 3.5777
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1382.3719
Zero-point vibrational energy (Hartree): 0.123299
Internal energy at 0 K (Hartree): -400.719821
Internal energy at 298.15 K (Hartree): -400.711061
Enthalpy at 298.15 K (Hartree): -400.710117
Free energy at 298.15 K (Hartree): -400.75495
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1657.9201935941
Atomization energy at 298.15 K (kcal/mol): -1666.644451221
Atomization enthalpy at 298.15 K (kcal/mol): -1675.534371224
Atomization free energy at 298.15 K (kcal/mol): -1550.4573948171