Molecule SMILES: C1C2C3C2C2CC3OC12
Rotational constants A, B, C (GHz): 2.8007, 2.31754, 1.98588
Dipole moment mu (Debye): 1.5805
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 813.9528
Zero-point vibrational energy (Hartree): 0.164889
Internal energy at 0 K (Hartree): -385.897452
Internal energy at 298.15 K (Hartree): -385.891959
Enthalpy at 298.15 K (Hartree): -385.891015
Free energy at 298.15 K (Hartree): -385.926861
Heat capacity at 298.15 K (cal/mol K): 25.296
Atomization energy at 0 K (kcal/mol): -1917.6467962031
Atomization energy at 298.15 K (kcal/mol): -1931.0874114741
Atomization enthalpy at 298.15 K (kcal/mol): -1941.756319492
Atomization free energy at 298.15 K (kcal/mol): -1786.846310207