Molecule SMILES: CC(C#C)C(C)C1CO1
Rotational constants A, B, C (GHz): 2.09333, 1.35635, 0.87244
Dipole moment mu (Debye): 1.5087
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1355.4587
Zero-point vibrational energy (Hartree): 0.179384
Internal energy at 0 K (Hartree): -387.038408
Internal energy at 298.15 K (Hartree): -387.028125
Enthalpy at 298.15 K (Hartree): -387.027181
Free energy at 298.15 K (Hartree): -387.073805
Heat capacity at 298.15 K (cal/mol K): 37.852
Atomization energy at 0 K (kcal/mol): -2005.7553348931
Atomization energy at 298.15 K (kcal/mol): -2017.9672875421
Atomization enthalpy at 298.15 K (kcal/mol): -2029.82218757
Atomization free energy at 298.15 K (kcal/mol): -1865.3414110171