Molecule SMILES: C#CC12OC1CC21CO1
Rotational constants A, B, C (GHz): 2.41392, 1.74263, 1.20654
Dipole moment mu (Debye): 0.6445
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1021.6354
Zero-point vibrational energy (Hartree): 0.109995
Internal energy at 0 K (Hartree): -420.520684
Internal energy at 298.15 K (Hartree): -420.512897
Enthalpy at 298.15 K (Hartree): -420.511953
Free energy at 298.15 K (Hartree): -420.55293
Heat capacity at 298.15 K (cal/mol K): 29.912
Atomization energy at 0 K (kcal/mol): -1545.2308723561
Atomization energy at 298.15 K (kcal/mol): -1553.677143496
Atomization enthalpy at 298.15 K (kcal/mol): -1561.974067494
Atomization free energy at 298.15 K (kcal/mol): -1442.696529265