Molecule SMILES: CCC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 1.95112, 1.54145, 1.28345
Dipole moment mu (Debye): 3.6838
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1105.202
Zero-point vibrational energy (Hartree): 0.133968
Internal energy at 0 K (Hartree): -421.819376
Internal energy at 298.15 K (Hartree): -421.810264
Enthalpy at 298.15 K (Hartree): -421.80932
Free energy at 298.15 K (Hartree): -421.853284
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1732.32017067
Atomization energy at 298.15 K (kcal/mol): -1741.7120978731
Atomization enthalpy at 298.15 K (kcal/mol): -1751.1950138811
Atomization free energy at 298.15 K (kcal/mol): -1617.457785765