Molecule SMILES: OC1C(O)C1CCC#C
Rotational constants A, B, C (GHz): 3.36638, 0.80063, 0.76729
Dipole moment mu (Debye): 2.7891
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1540.305
Zero-point vibrational energy (Hartree): 0.156713
Internal energy at 0 K (Hartree): -422.963389
Internal energy at 298.15 K (Hartree): -422.953487
Enthalpy at 298.15 K (Hartree): -422.952543
Free energy at 298.15 K (Hartree): -422.998811
Heat capacity at 298.15 K (cal/mol K): 36.457
Atomization energy at 0 K (kcal/mol): -1822.3470043731
Atomization energy at 298.15 K (kcal/mol): -1833.020304954
Atomization enthalpy at 298.15 K (kcal/mol): -1843.689212972
Atomization free energy at 298.15 K (kcal/mol): -1695.063706322