Molecule SMILES: COC(=O)N1CC1C#C
Rotational constants A, B, C (GHz): 2.89551, 1.19201, 0.99911
Dipole moment mu (Debye): 2.3736
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1219.6551
Zero-point vibrational energy (Hartree): 0.12187
Internal energy at 0 K (Hartree): -437.852193
Internal energy at 298.15 K (Hartree): -437.842889
Enthalpy at 298.15 K (Hartree): -437.841945
Free energy at 298.15 K (Hartree): -437.886998
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1604.308962179
Atomization energy at 298.15 K (kcal/mol): -1612.6912274011
Atomization enthalpy at 298.15 K (kcal/mol): -1621.581147404
Atomization free energy at 298.15 K (kcal/mol): -1496.386826814