Molecule SMILES: CCC1(CO)OC1C
Rotational constants A, B, C (GHz): 2.4804, 1.73284, 1.20424
Dipole moment mu (Debye): 2.0534
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1079.8625
Zero-point vibrational energy (Hartree): 0.174833
Internal energy at 0 K (Hartree): -386.127997
Internal energy at 298.15 K (Hartree): -386.118463
Enthalpy at 298.15 K (Hartree): -386.117519
Free energy at 298.15 K (Hartree): -386.162224
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1829.1454368791
Atomization energy at 298.15 K (kcal/mol): -1840.9375860071
Atomization enthalpy at 298.15 K (kcal/mol): -1852.2001175391
Atomization free energy at 298.15 K (kcal/mol): -1696.868422206