Molecule SMILES: CC1(CC#C)OC1CO
Rotational constants A, B, C (GHz): 4.49832, 0.79346, 0.75612
Dipole moment mu (Debye): 1.8341
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1530.7313
Zero-point vibrational energy (Hartree): 0.155526
Internal energy at 0 K (Hartree): -422.970522
Internal energy at 298.15 K (Hartree): -422.960323
Enthalpy at 298.15 K (Hartree): -422.959379
Free energy at 298.15 K (Hartree): -423.00616
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -1826.8230260701
Atomization energy at 298.15 K (kcal/mol): -1837.3099564781
Atomization enthalpy at 298.15 K (kcal/mol): -1847.9788644961
Atomization free energy at 298.15 K (kcal/mol): -1699.6752699631