Molecule SMILES: CCC1(O)CCOC1C
Rotational constants A, B, C (GHz): 2.3462, 1.35618, 1.10515
Dipole moment mu (Debye): 2.5305
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1244.5995
Zero-point vibrational energy (Hartree): 0.204847
Internal energy at 0 K (Hartree): -425.440294
Internal energy at 298.15 K (Hartree): -425.430378
Enthalpy at 298.15 K (Hartree): -425.429434
Free energy at 298.15 K (Hartree): -425.474905
Heat capacity at 298.15 K (cal/mol K): 37.883
Atomization energy at 0 K (kcal/mol): -2120.9239441901
Atomization energy at 298.15 K (kcal/mol): -2135.1426706211
Atomization enthalpy at 298.15 K (kcal/mol): -2148.183562659
Atomization free energy at 298.15 K (kcal/mol): -1966.389812796