Molecule SMILES: C1C2C1C1OCC21
Rotational constants A, B, C (GHz): 5.27493, 2.92865, 2.74105
Dipole moment mu (Debye): 1.8403
Isotropic polarizability alpha (Bohr^3): 59.06
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 574.4829
Zero-point vibrational energy (Hartree): 0.126962
Internal energy at 0 K (Hartree): -308.450204
Internal energy at 298.15 K (Hartree): -308.444961
Enthalpy at 298.15 K (Hartree): -308.444017
Free energy at 298.15 K (Hartree): -308.478871
Heat capacity at 298.15 K (cal/mol K): 21.405
Atomization energy at 0 K (kcal/mol): -1445.033372781
Atomization energy at 298.15 K (kcal/mol): -1455.075399308
Atomization enthalpy at 298.15 K (kcal/mol): -1463.373578324
Atomization free energy at 298.15 K (kcal/mol): -1345.3924736891