Molecule SMILES: CC1CCC(CC#C)O1
Rotational constants A, B, C (GHz): 3.12969, 0.98423, 0.79403
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1481.8269
Zero-point vibrational energy (Hartree): 0.181489
Internal energy at 0 K (Hartree): -387.074475
Internal energy at 298.15 K (Hartree): -387.064871
Enthalpy at 298.15 K (Hartree): -387.063927
Free energy at 298.15 K (Hartree): -387.10983
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -2028.3877019961
Atomization energy at 298.15 K (kcal/mol): -2041.0257332561
Atomization enthalpy at 298.15 K (kcal/mol): -2052.880633284
Atomization free energy at 298.15 K (kcal/mol): -1887.9474227421