Molecule SMILES: C#CCC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.06133, 1.13067, 1.00123
Dipole moment mu (Debye): 2.0686
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1199.3654
Zero-point vibrational energy (Hartree): 0.13475
Internal energy at 0 K (Hartree): -384.644525
Internal energy at 298.15 K (Hartree): -384.636466
Enthalpy at 298.15 K (Hartree): -384.635522
Free energy at 298.15 K (Hartree): -384.677379
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1759.275447274
Atomization energy at 298.15 K (kcal/mol): -1769.328768963
Atomization enthalpy at 298.15 K (kcal/mol): -1778.811684971
Atomization free energy at 298.15 K (kcal/mol): -1644.007691555