Molecule SMILES: CC(O)C1(C)OCC=C1
Rotational constants A, B, C (GHz): 2.65506, 1.2976, 1.18906
Dipole moment mu (Debye): 0.7568
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1177.3772
Zero-point vibrational energy (Hartree): 0.180513
Internal energy at 0 K (Hartree): -424.233517
Internal energy at 298.15 K (Hartree): -424.223812
Enthalpy at 298.15 K (Hartree): -424.222868
Free energy at 298.15 K (Hartree): -424.267718
Heat capacity at 298.15 K (cal/mol K): 36.681
Atomization energy at 0 K (kcal/mol): -1991.5121356111
Atomization energy at 298.15 K (kcal/mol): -2004.0861609531
Atomization enthalpy at 298.15 K (kcal/mol): -2015.941060981
Atomization free energy at 298.15 K (kcal/mol): -1850.091687299