Molecule SMILES: CCCC1(CC1O)C#C
Rotational constants A, B, C (GHz): 1.87261, 1.20565, 0.84816
Dipole moment mu (Debye): 1.6761
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1456.9096
Zero-point vibrational energy (Hartree): 0.179359
Internal energy at 0 K (Hartree): -387.04476
Internal energy at 298.15 K (Hartree): -387.034281
Enthalpy at 298.15 K (Hartree): -387.033336
Free energy at 298.15 K (Hartree): -387.080214
Heat capacity at 298.15 K (cal/mol K): 38.801
Atomization energy at 0 K (kcal/mol): -2009.7412720611
Atomization energy at 298.15 K (kcal/mol): -2021.8302329461
Atomization enthalpy at 298.15 K (kcal/mol): -2033.684505465
Atomization free energy at 298.15 K (kcal/mol): -1869.3631161981