Molecule SMILES: CC1(O)CC1C#C
Rotational constants A, B, C (GHz): 4.95609, 1.88237, 1.67932
Dipole moment mu (Debye): 1.8006
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 781.1792
Zero-point vibrational energy (Hartree): 0.122283
Internal energy at 0 K (Hartree): -308.472221
Internal energy at 298.15 K (Hartree): -308.464498
Enthalpy at 298.15 K (Hartree): -308.463553
Free energy at 298.15 K (Hartree): -308.503358
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1458.849238434
Atomization energy at 298.15 K (kcal/mol): -1467.335042641
Atomization enthalpy at 298.15 K (kcal/mol): -1475.632594148
Atomization free energy at 298.15 K (kcal/mol): -1360.758286572