Molecule SMILES: COCC#CCC1CC1
Rotational constants A, B, C (GHz): 6.4836, 0.4747, 0.46633
Dipole moment mu (Debye): 0.9237
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 2422.3374
Zero-point vibrational energy (Hartree): 0.180374
Internal energy at 0 K (Hartree): -387.032957
Internal energy at 298.15 K (Hartree): -387.022415
Enthalpy at 298.15 K (Hartree): -387.021471
Free energy at 298.15 K (Hartree): -387.07114
Heat capacity at 298.15 K (cal/mol K): 36.435
Atomization energy at 0 K (kcal/mol): -2002.3347833341
Atomization energy at 298.15 K (kcal/mol): -2014.3842111521
Atomization enthalpy at 298.15 K (kcal/mol): -2026.23911118
Atomization free energy at 298.15 K (kcal/mol): -1863.6690995321