Molecule SMILES: CC(C#C)C1CO1
Rotational constants A, B, C (GHz): 3.57872, 2.45071, 1.70249
Dipole moment mu (Debye): 1.7064
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 761.8139
Zero-point vibrational energy (Hartree): 0.123033
Internal energy at 0 K (Hartree): -308.460407
Internal energy at 298.15 K (Hartree): -308.452859
Enthalpy at 298.15 K (Hartree): -308.451915
Free energy at 298.15 K (Hartree): -308.491957
Heat capacity at 298.15 K (cal/mol K): 27.293
Atomization energy at 0 K (kcal/mol): -1451.435847108
Atomization energy at 298.15 K (kcal/mol): -1460.03146539
Atomization enthalpy at 298.15 K (kcal/mol): -1468.329644406
Atomization free energy at 298.15 K (kcal/mol): -1353.6040564631