Molecule SMILES: CC#CC1(C)CN1C=O
Rotational constants A, B, C (GHz): 2.05746, 1.17352, 0.83731
Dipole moment mu (Debye): 3.6899
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1425.0611
Zero-point vibrational energy (Hartree): 0.144383
Internal energy at 0 K (Hartree): -401.924697
Internal energy at 298.15 K (Hartree): -401.914467
Enthalpy at 298.15 K (Hartree): -401.913523
Free energy at 298.15 K (Hartree): -401.961583
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -1786.139107564
Atomization energy at 298.15 K (kcal/mol): -1795.7180324491
Atomization enthalpy at 298.15 K (kcal/mol): -1805.793944462
Atomization free energy at 298.15 K (kcal/mol): -1666.4078803281