Molecule SMILES: CC1(CC=O)CCOC1
Rotational constants A, B, C (GHz): 2.94475, 1.04756, 0.96335
Dipole moment mu (Debye): 2.6936
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1316.4895
Zero-point vibrational energy (Hartree): 0.181363
Internal energy at 0 K (Hartree): -424.241554
Internal energy at 298.15 K (Hartree): -424.232003
Enthalpy at 298.15 K (Hartree): -424.231059
Free energy at 298.15 K (Hartree): -424.276991
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1996.5554254441
Atomization energy at 298.15 K (kcal/mol): -2009.2260871721
Atomization enthalpy at 298.15 K (kcal/mol): -2021.0809872001
Atomization free energy at 298.15 K (kcal/mol): -1855.910578256