Molecule SMILES: NC(=O)C1(CCO1)C#C
Rotational constants A, B, C (GHz): 1.89725, 1.77924, 1.25607
Dipole moment mu (Debye): 2.5316
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1062.6459
Zero-point vibrational energy (Hartree): 0.122402
Internal energy at 0 K (Hartree): -437.861075
Internal energy at 298.15 K (Hartree): -437.851966
Enthalpy at 298.15 K (Hartree): -437.851021
Free energy at 298.15 K (Hartree): -437.895548
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1609.8824971171
Atomization energy at 298.15 K (kcal/mol): -1618.387126594
Atomization enthalpy at 298.15 K (kcal/mol): -1627.276419088
Atomization free energy at 298.15 K (kcal/mol): -1501.7520287641