Molecule SMILES: CC1=C(COC1)CC#C
Rotational constants A, B, C (GHz): 2.60227, 1.15341, 0.88188
Dipole moment mu (Debye): 1.8897
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1347.3107
Zero-point vibrational energy (Hartree): 0.157242
Internal energy at 0 K (Hartree): -385.865219
Internal energy at 298.15 K (Hartree): -385.855642
Enthalpy at 298.15 K (Hartree): -385.854698
Free energy at 298.15 K (Hartree): -385.900377
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -1897.4202986061
Atomization energy at 298.15 K (kcal/mol): -1908.2981671211
Atomization enthalpy at 298.15 K (kcal/mol): -1918.967075139
Atomization free energy at 298.15 K (kcal/mol): -1770.2273618511