Molecule SMILES: CC1OC(C=C1)C1CO1
Rotational constants A, B, C (GHz): 4.43053, 0.97749, 0.85658
Dipole moment mu (Debye): 1.418
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1370.8996
Zero-point vibrational energy (Hartree): 0.158441
Internal energy at 0 K (Hartree): -423.007168
Internal energy at 298.15 K (Hartree): -422.998591
Enthalpy at 298.15 K (Hartree): -422.997647
Free energy at 298.15 K (Hartree): -423.041117
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1849.818720884
Atomization energy at 298.15 K (kcal/mol): -1861.3234708901
Atomization enthalpy at 298.15 K (kcal/mol): -1871.992378908
Atomization free energy at 298.15 K (kcal/mol): -1721.6111020761