Molecule SMILES: CC#CC1(NC1C)C=O
Rotational constants A, B, C (GHz): 2.27632, 1.09217, 0.81297
Dipole moment mu (Debye): 2.6455
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1453.5223
Zero-point vibrational energy (Hartree): 0.144619
Internal energy at 0 K (Hartree): -401.917734
Internal energy at 298.15 K (Hartree): -401.907523
Enthalpy at 298.15 K (Hartree): -401.906579
Free energy at 298.15 K (Hartree): -401.954125
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -1781.769762397
Atomization energy at 298.15 K (kcal/mol): -1791.3606099531
Atomization enthalpy at 298.15 K (kcal/mol): -1801.436521966
Atomization free energy at 298.15 K (kcal/mol): -1661.727918206