Molecule SMILES: CC#CC1OCC=C1C
Rotational constants A, B, C (GHz): 2.65048, 1.05283, 0.83651
Dipole moment mu (Debye): 1.8087
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1450.3228
Zero-point vibrational energy (Hartree): 0.15728
Internal energy at 0 K (Hartree): -385.873595
Internal energy at 298.15 K (Hartree): -385.86368
Enthalpy at 298.15 K (Hartree): -385.862736
Free energy at 298.15 K (Hartree): -385.910245
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -1902.6763139901
Atomization energy at 298.15 K (kcal/mol): -1913.342084463
Atomization enthalpy at 298.15 K (kcal/mol): -1924.010992481
Atomization free energy at 298.15 K (kcal/mol): -1776.419620663