Molecule SMILES: CC1=C(C)C2OC2C1
Rotational constants A, B, C (GHz): 3.01387, 2.11447, 1.38297
Dipole moment mu (Debye): 1.9419
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 932.7744
Zero-point vibrational energy (Hartree): 0.153162
Internal energy at 0 K (Hartree): -347.807459
Internal energy at 298.15 K (Hartree): -347.799617
Enthalpy at 298.15 K (Hartree): -347.798673
Free energy at 298.15 K (Hartree): -347.839296
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1765.023429714
Atomization energy at 298.15 K (kcal/mol): -1776.1008460911
Atomization enthalpy at 298.15 K (kcal/mol): -1786.177385613
Atomization free energy at 298.15 K (kcal/mol): -1644.873653975