Molecule SMILES: CCC1OCC1CC#C
Rotational constants A, B, C (GHz): 3.73401, 0.85517, 0.74249
Dipole moment mu (Debye): 1.3181
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1569.2982
Zero-point vibrational energy (Hartree): 0.180669
Internal energy at 0 K (Hartree): -387.042504
Internal energy at 298.15 K (Hartree): -387.032514
Enthalpy at 298.15 K (Hartree): -387.031569
Free energy at 298.15 K (Hartree): -387.07823
Heat capacity at 298.15 K (cal/mol K): 36.125
Atomization energy at 0 K (kcal/mol): -2008.3256117571
Atomization energy at 298.15 K (kcal/mol): -2020.721424543
Atomization enthalpy at 298.15 K (kcal/mol): -2032.575697062
Atomization free energy at 298.15 K (kcal/mol): -1868.118138342