Molecule SMILES: OCC#CC12CC1OC2
Rotational constants A, B, C (GHz): 5.31572, 0.66876, 0.64298
Dipole moment mu (Debye): 2.1127
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1727.4356
Zero-point vibrational energy (Hartree): 0.134411
Internal energy at 0 K (Hartree): -421.738182
Internal energy at 298.15 K (Hartree): -421.729206
Enthalpy at 298.15 K (Hartree): -421.728261
Free energy at 298.15 K (Hartree): -421.773357
Heat capacity at 298.15 K (cal/mol K): 32.079
Atomization energy at 0 K (kcal/mol): -1681.3702049241
Atomization energy at 298.15 K (kcal/mol): -1690.847473351
Atomization enthalpy at 298.15 K (kcal/mol): -1700.32976185
Atomization free energy at 298.15 K (kcal/mol): -1567.302873922