Molecule SMILES: CCC12OCC1C2C#C
Rotational constants A, B, C (GHz): 2.38265, 1.39472, 1.12252
Dipole moment mu (Debye): 1.749
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1184.3054
Zero-point vibrational energy (Hartree): 0.157269
Internal energy at 0 K (Hartree): -385.818742
Internal energy at 298.15 K (Hartree): -385.809675
Enthalpy at 298.15 K (Hartree): -385.80873
Free energy at 298.15 K (Hartree): -385.852591
Heat capacity at 298.15 K (cal/mol K): 34.117
Atomization energy at 0 K (kcal/mol): -1868.255562813
Atomization energy at 298.15 K (kcal/mol): -1879.4534609181
Atomization enthalpy at 298.15 K (kcal/mol): -1890.121741427
Atomization free energy at 298.15 K (kcal/mol): -1740.241216777