Molecule SMILES: CC#CC1CCN1C=O
Rotational constants A, B, C (GHz): 2.60765, 0.94957, 0.74561
Dipole moment mu (Debye): 4.3917
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1542.2339
Zero-point vibrational energy (Hartree): 0.146271
Internal energy at 0 K (Hartree): -401.934333
Internal energy at 298.15 K (Hartree): -401.924407
Enthalpy at 298.15 K (Hartree): -401.923463
Free energy at 298.15 K (Hartree): -401.972428
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1792.185784288
Atomization energy at 298.15 K (kcal/mol): -1801.955471909
Atomization enthalpy at 298.15 K (kcal/mol): -1812.031383922
Atomization free energy at 298.15 K (kcal/mol): -1673.2132154331