Molecule SMILES: CCC(O)C1(C)COC1
Rotational constants A, B, C (GHz): 2.57117, 1.04509, 1.00087
Dipole moment mu (Debye): 2.7524
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1374.6051
Zero-point vibrational energy (Hartree): 0.20375
Internal energy at 0 K (Hartree): -425.407976
Internal energy at 298.15 K (Hartree): -425.397481
Enthalpy at 298.15 K (Hartree): -425.396536
Free energy at 298.15 K (Hartree): -425.443643
Heat capacity at 298.15 K (cal/mol K): 38.498
Atomization energy at 0 K (kcal/mol): -2100.6441083281
Atomization energy at 298.15 K (kcal/mol): -2114.4995070481
Atomization enthalpy at 298.15 K (kcal/mol): -2127.539771577
Atomization free energy at 298.15 K (kcal/mol): -1946.772626438