Molecule SMILES: CC#CC1CCCC1O
Rotational constants A, B, C (GHz): 2.30938, 1.12657, 0.93819
Dipole moment mu (Debye): 1.8819
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1389.448
Zero-point vibrational energy (Hartree): 0.18258
Internal energy at 0 K (Hartree): -387.084593
Internal energy at 298.15 K (Hartree): -387.074626
Enthalpy at 298.15 K (Hartree): -387.073682
Free energy at 298.15 K (Hartree): -387.121265
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -2034.736838058
Atomization energy at 298.15 K (kcal/mol): -2047.1470835511
Atomization enthalpy at 298.15 K (kcal/mol): -2059.001983579
Atomization free energy at 298.15 K (kcal/mol): -1895.1229881571