Molecule SMILES: CCOC1CC1(C)C=O
Rotational constants A, B, C (GHz): 3.02444, 0.8955, 0.85465
Dipole moment mu (Debye): 2.7412
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1490.2464
Zero-point vibrational energy (Hartree): 0.179102
Internal energy at 0 K (Hartree): -424.225661
Internal energy at 298.15 K (Hartree): -424.215297
Enthalpy at 298.15 K (Hartree): -424.214353
Free energy at 298.15 K (Hartree): -424.261399
Heat capacity at 298.15 K (cal/mol K): 37.078
Atomization energy at 0 K (kcal/mol): -1986.5824249071
Atomization energy at 298.15 K (kcal/mol): -1998.7429218181
Atomization enthalpy at 298.15 K (kcal/mol): -2010.597821846
Atomization free energy at 298.15 K (kcal/mol): -1846.1264579281