Molecule SMILES: OC1C(O)C1CC#C
Rotational constants A, B, C (GHz): 3.72318, 1.49868, 1.32991
Dipole moment mu (Debye): 1.8464
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 953.0182
Zero-point vibrational energy (Hartree): 0.128823
Internal energy at 0 K (Hartree): -383.678588
Internal energy at 298.15 K (Hartree): -383.670428
Enthalpy at 298.15 K (Hartree): -383.669484
Free energy at 298.15 K (Hartree): -383.711018
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1547.822484526
Atomization energy at 298.15 K (kcal/mol): -1556.922620044
Atomization enthalpy at 298.15 K (kcal/mol): -1565.813167556
Atomization free energy at 298.15 K (kcal/mol): -1441.159759724