Molecule SMILES: CC#CC1C(C)N1C=O
Rotational constants A, B, C (GHz): 2.16251, 1.16797, 0.91778
Dipole moment mu (Debye): 3.4972
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1364.3871
Zero-point vibrational energy (Hartree): 0.144686
Internal energy at 0 K (Hartree): -401.921737
Internal energy at 298.15 K (Hartree): -401.911554
Enthalpy at 298.15 K (Hartree): -401.91061
Free energy at 298.15 K (Hartree): -401.958318
Heat capacity at 298.15 K (cal/mol K): 34.751
Atomization energy at 0 K (kcal/mol): -1784.2816809241
Atomization energy at 298.15 K (kcal/mol): -1793.8900987321
Atomization enthalpy at 298.15 K (kcal/mol): -1803.966010745
Atomization free energy at 298.15 K (kcal/mol): -1664.3590634431