Molecule SMILES: CC1(C)OC(=O)C1C#C
Rotational constants A, B, C (GHz): 1.98013, 1.66495, 1.12077
Dipole moment mu (Debye): 4.1248
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1133.2178
Zero-point vibrational energy (Hartree): 0.132712
Internal energy at 0 K (Hartree): -421.831442
Internal energy at 298.15 K (Hartree): -421.822238
Enthalpy at 298.15 K (Hartree): -421.821294
Free energy at 298.15 K (Hartree): -421.865196
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1739.891694264
Atomization energy at 298.15 K (kcal/mol): -1749.225890639
Atomization enthalpy at 298.15 K (kcal/mol): -1758.7088066471
Atomization free energy at 298.15 K (kcal/mol): -1624.932672973