Molecule SMILES: CC1=CCOCC1
Rotational constants A, B, C (GHz): 4.89474, 2.28504, 1.65933
Dipole moment mu (Debye): 1.3615
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 776.268
Zero-point vibrational energy (Hartree): 0.149503
Internal energy at 0 K (Hartree): -309.731536
Internal energy at 298.15 K (Hartree): -309.724731
Enthalpy at 298.15 K (Hartree): -309.723786
Free energy at 298.15 K (Hartree): -309.761997
Heat capacity at 298.15 K (cal/mol K): 25.76
Atomization energy at 0 K (kcal/mol): -1621.229114855
Atomization energy at 298.15 K (kcal/mol): -1632.0680778121
Atomization enthalpy at 298.15 K (kcal/mol): -1641.551621329
Atomization free energy at 298.15 K (kcal/mol): -1509.3430051371