Molecule SMILES: CCC1(COC1)O
Rotational constants A, B, C (GHz): 4.31028, 2.03532, 1.8277
Dipole moment mu (Debye): 0.7382
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 775.481
Zero-point vibrational energy (Hartree): 0.147041
Internal energy at 0 K (Hartree): -346.833689
Internal energy at 298.15 K (Hartree): -346.825959
Enthalpy at 298.15 K (Hartree): -346.825015
Free energy at 298.15 K (Hartree): -346.865395
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1548.655188969
Atomization energy at 298.15 K (kcal/mol): -1558.913078592
Atomization enthalpy at 298.15 K (kcal/mol): -1568.397249618
Atomization free energy at 298.15 K (kcal/mol): -1437.294304284