Molecule SMILES: CCCC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.35204, 1.08025, 0.88309
Dipole moment mu (Debye): 3.1698
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1419.9103
Zero-point vibrational energy (Hartree): 0.180333
Internal energy at 0 K (Hartree): -424.216696
Internal energy at 298.15 K (Hartree): -424.206671
Enthalpy at 298.15 K (Hartree): -424.205727
Free energy at 298.15 K (Hartree): -424.252758
Heat capacity at 298.15 K (cal/mol K): 35.237
Atomization energy at 0 K (kcal/mol): -1980.9568067221
Atomization energy at 298.15 K (kcal/mol): -1993.330029184
Atomization enthalpy at 298.15 K (kcal/mol): -2005.1849292121
Atomization free energy at 298.15 K (kcal/mol): -1840.704152659