Molecule SMILES: CC#CC1CN(C1)C=O
Rotational constants A, B, C (GHz): 4.91114, 0.66017, 0.63909
Dipole moment mu (Debye): 4.3703
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1778.802
Zero-point vibrational energy (Hartree): 0.146324
Internal energy at 0 K (Hartree): -401.934405
Internal energy at 298.15 K (Hartree): -401.924504
Enthalpy at 298.15 K (Hartree): -401.92356
Free energy at 298.15 K (Hartree): -401.972482
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1792.2309649361
Atomization energy at 298.15 K (kcal/mol): -1802.0163402821
Atomization enthalpy at 298.15 K (kcal/mol): -1812.092252295
Atomization free energy at 298.15 K (kcal/mol): -1673.2471009191