Molecule SMILES: CC1(CC#C)CC2OC12
Rotational constants A, B, C (GHz): 3.75388, 1.08202, 1.01764
Dipole moment mu (Debye): 1.4479
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1223.0473
Zero-point vibrational energy (Hartree): 0.156749
Internal energy at 0 K (Hartree): -385.819151
Internal energy at 298.15 K (Hartree): -385.810263
Enthalpy at 298.15 K (Hartree): -385.809319
Free energy at 298.15 K (Hartree): -385.852503
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -1868.512213994
Atomization energy at 298.15 K (kcal/mol): -1879.8224362101
Atomization enthalpy at 298.15 K (kcal/mol): -1890.491344228
Atomization free energy at 298.15 K (kcal/mol): -1740.1859959851