Molecule SMILES: CCC1OC1C(O)C#C
Rotational constants A, B, C (GHz): 3.39635, 0.86954, 0.77563
Dipole moment mu (Debye): 1.2626
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1524.8566
Zero-point vibrational energy (Hartree): 0.155542
Internal energy at 0 K (Hartree): -422.963785
Internal energy at 298.15 K (Hartree): -422.953451
Enthalpy at 298.15 K (Hartree): -422.952506
Free energy at 298.15 K (Hartree): -423.000048
Heat capacity at 298.15 K (cal/mol K): 36.784
Atomization energy at 0 K (kcal/mol): -1822.595497937
Atomization energy at 298.15 K (kcal/mol): -1832.99771463
Atomization enthalpy at 298.15 K (kcal/mol): -1843.6659951391
Atomization free energy at 298.15 K (kcal/mol): -1695.839934955