Molecule SMILES: COC(=O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.34034, 1.35082, 1.0422
Dipole moment mu (Debye): 1.2944
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1184.5168
Zero-point vibrational energy (Hartree): 0.122149
Internal energy at 0 K (Hartree): -437.845287
Internal energy at 298.15 K (Hartree): -437.835986
Enthalpy at 298.15 K (Hartree): -437.835042
Free energy at 298.15 K (Hartree): -437.880224
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1599.975385025
Atomization energy at 298.15 K (kcal/mol): -1608.359532774
Atomization enthalpy at 298.15 K (kcal/mol): -1617.249452777
Atomization free energy at 298.15 K (kcal/mol): -1492.136080848