Molecule SMILES: OCC1C2CCC12C#C
Rotational constants A, B, C (GHz): 2.76446, 1.16839, 0.95714
Dipole moment mu (Debye): 1.4315
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1275.6702
Zero-point vibrational energy (Hartree): 0.158093
Internal energy at 0 K (Hartree): -385.82012
Internal energy at 298.15 K (Hartree): -385.811014
Enthalpy at 298.15 K (Hartree): -385.81007
Free energy at 298.15 K (Hartree): -385.854238
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1869.120270215
Atomization energy at 298.15 K (kcal/mol): -1880.293695469
Atomization enthalpy at 298.15 K (kcal/mol): -1890.962603487
Atomization free energy at 298.15 K (kcal/mol): -1741.2747241001