Molecule SMILES: OC1CN(CC#C)C1=O
Rotational constants A, B, C (GHz): 2.8213, 1.0784, 0.93125
Dipole moment mu (Debye): 2.3433
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1277.6823
Zero-point vibrational energy (Hartree): 0.122341
Internal energy at 0 K (Hartree): -437.856843
Internal energy at 298.15 K (Hartree): -437.847532
Enthalpy at 298.15 K (Hartree): -437.846588
Free energy at 298.15 K (Hartree): -437.892021
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1607.2268790291
Atomization energy at 298.15 K (kcal/mol): -1615.604751688
Atomization enthalpy at 298.15 K (kcal/mol): -1624.494671691
Atomization free energy at 298.15 K (kcal/mol): -1499.538804521