Molecule SMILES: COCC1CCO1
Rotational constants A, B, C (GHz): 7.89088, 1.3465, 1.24656
Dipole moment mu (Debye): 1.3299
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 983.9394
Zero-point vibrational energy (Hartree): 0.147704
Internal energy at 0 K (Hartree): -346.819305
Internal energy at 298.15 K (Hartree): -346.8115
Enthalpy at 298.15 K (Hartree): -346.810556
Free energy at 298.15 K (Hartree): -346.852203
Heat capacity at 298.15 K (cal/mol K): 26.535
Atomization energy at 0 K (kcal/mol): -1539.629099513
Atomization energy at 298.15 K (kcal/mol): -1549.839925961
Atomization enthalpy at 298.15 K (kcal/mol): -1559.324096987
Atomization free energy at 298.15 K (kcal/mol): -1429.016205556