Molecule SMILES: CCC#CC1CN1C=O
Rotational constants A, B, C (GHz): 3.58434, 0.71589, 0.63557
Dipole moment mu (Debye): 3.6607
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1781.369
Zero-point vibrational energy (Hartree): 0.145805
Internal energy at 0 K (Hartree): -401.917416
Internal energy at 298.15 K (Hartree): -401.907597
Enthalpy at 298.15 K (Hartree): -401.906653
Free energy at 298.15 K (Hartree): -401.954269
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1781.5702145351
Atomization energy at 298.15 K (kcal/mol): -1791.4070456191
Atomization enthalpy at 298.15 K (kcal/mol): -1801.482957632
Atomization free energy at 298.15 K (kcal/mol): -1661.8182795021