Molecule SMILES: C1C(CO1)C#CC(=O)N
Rotational constants A, B, C (GHz): 5.05568, 0.63587, 0.58997
Dipole moment mu (Debye): 3.7573
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1808.5963
Zero-point vibrational energy (Hartree): 0.123187
Internal energy at 0 K (Hartree): -437.860705
Internal energy at 298.15 K (Hartree): -437.851035
Enthalpy at 298.15 K (Hartree): -437.850091
Free energy at 298.15 K (Hartree): -437.898812
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1609.650318787
Atomization energy at 298.15 K (kcal/mol): -1617.8029157151
Atomization enthalpy at 298.15 K (kcal/mol): -1626.692835718
Atomization free energy at 298.15 K (kcal/mol): -1503.80021814