Molecule SMILES: O=CC1OC(=O)C1C#C
Rotational constants A, B, C (GHz): 1.94355, 1.77543, 1.12161
Dipole moment mu (Debye): 4.7354
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1056.0807
Zero-point vibrational energy (Hartree): 0.086301
Internal energy at 0 K (Hartree): -456.546835
Internal energy at 298.15 K (Hartree): -456.538542
Enthalpy at 298.15 K (Hartree): -456.537598
Free energy at 298.15 K (Hartree): -456.580624
Heat capacity at 298.15 K (cal/mol K): 28.96
Atomization energy at 0 K (kcal/mol): -1425.307627366
Atomization energy at 298.15 K (kcal/mol): -1431.658645955
Atomization enthalpy at 298.15 K (kcal/mol): -1438.769577943
Atomization free energy at 298.15 K (kcal/mol): -1336.856468762