Molecule SMILES: CC1C2OC1(C)C21CO1
Rotational constants A, B, C (GHz): 2.84765, 1.42783, 1.25434
Dipole moment mu (Debye): 3.08
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1096.9019
Zero-point vibrational energy (Hartree): 0.156687
Internal energy at 0 K (Hartree): -422.936939
Internal energy at 298.15 K (Hartree): -422.928312
Enthalpy at 298.15 K (Hartree): -422.927368
Free energy at 298.15 K (Hartree): -422.969646
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1805.7493913231
Atomization energy at 298.15 K (kcal/mol): -1817.222765879
Atomization enthalpy at 298.15 K (kcal/mol): -1827.891673897
Atomization free energy at 298.15 K (kcal/mol): -1676.762406337