Molecule SMILES: CC(C#C)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.39903, 1.28518, 1.12613
Dipole moment mu (Debye): 1.6288
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1222.8323
Zero-point vibrational energy (Hartree): 0.179965
Internal energy at 0 K (Hartree): -387.048423
Internal energy at 298.15 K (Hartree): -387.038508
Enthalpy at 298.15 K (Hartree): -387.037564
Free energy at 298.15 K (Hartree): -387.082723
Heat capacity at 298.15 K (cal/mol K): 37.878
Atomization energy at 0 K (kcal/mol): -2012.0398375281
Atomization energy at 298.15 K (kcal/mol): -2024.482713489
Atomization enthalpy at 298.15 K (kcal/mol): -2036.337613517
Atomization free energy at 298.15 K (kcal/mol): -1870.937536279