Molecule SMILES: CC1(OC1CC=O)C#C
Rotational constants A, B, C (GHz): 4.03937, 0.79709, 0.73626
Dipole moment mu (Debye): 2.8919
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1524.4619
Zero-point vibrational energy (Hartree): 0.131114
Internal energy at 0 K (Hartree): -421.780232
Internal energy at 298.15 K (Hartree): -421.77037
Enthalpy at 298.15 K (Hartree): -421.769426
Free energy at 298.15 K (Hartree): -421.81599
Heat capacity at 298.15 K (cal/mol K): 34.717
Atomization energy at 0 K (kcal/mol): -1707.7569583741
Atomization energy at 298.15 K (kcal/mol): -1716.6782538271
Atomization enthalpy at 298.15 K (kcal/mol): -1726.161169835
Atomization free energy at 298.15 K (kcal/mol): -1594.055465119