Molecule SMILES: CC#CC1CC(=O)N1C
Rotational constants A, B, C (GHz): 3.26619, 0.87942, 0.77791
Dipole moment mu (Debye): 4.0491
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1521.3417
Zero-point vibrational energy (Hartree): 0.145791
Internal energy at 0 K (Hartree): -401.95079
Internal energy at 298.15 K (Hartree): -401.940728
Enthalpy at 298.15 K (Hartree): -401.939784
Free energy at 298.15 K (Hartree): -401.98776
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1802.5126999011
Atomization energy at 298.15 K (kcal/mol): -1812.1970462981
Atomization enthalpy at 298.15 K (kcal/mol): -1822.272958311
Atomization free energy at 298.15 K (kcal/mol): -1682.8341834211