Molecule SMILES: CC(CC#C)C1CCO1
Rotational constants A, B, C (GHz): 3.58812, 0.87664, 0.76088
Dipole moment mu (Debye): 2.0043
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1532.472
Zero-point vibrational energy (Hartree): 0.180474
Internal energy at 0 K (Hartree): -387.044054
Internal energy at 298.15 K (Hartree): -387.034101
Enthalpy at 298.15 K (Hartree): -387.033157
Free energy at 298.15 K (Hartree): -387.079574
Heat capacity at 298.15 K (cal/mol K): 36.235
Atomization energy at 0 K (kcal/mol): -2009.2982507071
Atomization energy at 298.15 K (kcal/mol): -2021.7172813261
Atomization enthalpy at 298.15 K (kcal/mol): -2033.572181354
Atomization free energy at 298.15 K (kcal/mol): -1868.9615104381