Molecule SMILES: OC1CC1(NC=O)C#C
Rotational constants A, B, C (GHz): 1.79826, 1.61903, 1.05914
Dipole moment mu (Debye): 2.1097
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1160.6872
Zero-point vibrational energy (Hartree): 0.121417
Internal energy at 0 K (Hartree): -437.846946
Internal energy at 298.15 K (Hartree): -437.837522
Enthalpy at 298.15 K (Hartree): -437.836578
Free energy at 298.15 K (Hartree): -437.881526
Heat capacity at 298.15 K (cal/mol K): 34.161
Atomization energy at 0 K (kcal/mol): -1601.016422456
Atomization energy at 298.15 K (kcal/mol): -1609.323386598
Atomization enthalpy at 298.15 K (kcal/mol): -1618.213306601
Atomization free energy at 298.15 K (kcal/mol): -1492.9530975661