Molecule SMILES: O=C1CC2OC12CC#C
Rotational constants A, B, C (GHz): 3.00415, 1.29113, 1.03415
Dipole moment mu (Debye): 2.9316
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1143.1063
Zero-point vibrational energy (Hartree): 0.109616
Internal energy at 0 K (Hartree): -420.563113
Internal energy at 298.15 K (Hartree): -420.554765
Enthalpy at 298.15 K (Hartree): -420.553821
Free energy at 298.15 K (Hartree): -420.596719
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1571.855451717
Atomization energy at 298.15 K (kcal/mol): -1579.949690308
Atomization enthalpy at 298.15 K (kcal/mol): -1588.2466143061
Atomization free energy at 298.15 K (kcal/mol): -1470.1745208661