Molecule SMILES: C#CCC12CCC1OC2
Rotational constants A, B, C (GHz): 3.34547, 1.15996, 1.02833
Dipole moment mu (Debye): 1.4475
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1211.2645
Zero-point vibrational energy (Hartree): 0.158299
Internal energy at 0 K (Hartree): -385.821223
Internal energy at 298.15 K (Hartree): -385.812641
Enthalpy at 298.15 K (Hartree): -385.811697
Free energy at 298.15 K (Hartree): -385.855004
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1869.812412642
Atomization energy at 298.15 K (kcal/mol): -1881.3146526121
Atomization enthalpy at 298.15 K (kcal/mol): -1891.98356063
Atomization free energy at 298.15 K (kcal/mol): -1741.7553959941