Molecule SMILES: CCC1C2OC2C1C
Rotational constants A, B, C (GHz): 3.19941, 1.70713, 1.34756
Dipole moment mu (Debye): 1.7157
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1001.4985
Zero-point vibrational energy (Hartree): 0.176261
Internal energy at 0 K (Hartree): -348.97193
Internal energy at 298.15 K (Hartree): -348.963587
Enthalpy at 298.15 K (Hartree): -348.962643
Free energy at 298.15 K (Hartree): -349.004528
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1867.887842539
Atomization energy at 298.15 K (kcal/mol): -1880.4279823951
Atomization enthalpy at 298.15 K (kcal/mol): -1891.690513927
Atomization free energy at 298.15 K (kcal/mol): -1734.844639377