Molecule SMILES: C1CC#CCOCC=C1
Rotational constants A, B, C (GHz): 2.78969, 1.48624, 1.05423
Dipole moment mu (Debye): 1.3397
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1149.2419
Zero-point vibrational energy (Hartree): 0.160211
Internal energy at 0 K (Hartree): -385.836214
Internal energy at 298.15 K (Hartree): -385.827853
Enthalpy at 298.15 K (Hartree): -385.826908
Free energy at 298.15 K (Hartree): -385.868879
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1879.219400061
Atomization energy at 298.15 K (kcal/mol): -1890.8603195201
Atomization enthalpy at 298.15 K (kcal/mol): -1901.528600029
Atomization free energy at 298.15 K (kcal/mol): -1750.4620833691