Molecule SMILES: CC(OCC#C)C1CO1
Rotational constants A, B, C (GHz): 2.84294, 0.93651, 0.76393
Dipole moment mu (Debye): 2.4052
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1501.4084
Zero-point vibrational energy (Hartree): 0.155396
Internal energy at 0 K (Hartree): -422.950504
Internal energy at 298.15 K (Hartree): -422.940436
Enthalpy at 298.15 K (Hartree): -422.939492
Free energy at 298.15 K (Hartree): -422.986964
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -1814.2615509081
Atomization energy at 298.15 K (kcal/mol): -1824.830684995
Atomization enthalpy at 298.15 K (kcal/mol): -1835.499593013
Atomization free energy at 298.15 K (kcal/mol): -1687.629607199