Molecule SMILES: CC1CCOC(C)(C)C1
Rotational constants A, B, C (GHz): 2.40135, 1.28688, 1.06781
Dipole moment mu (Debye): 1.2023
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1311.642
Zero-point vibrational energy (Hartree): 0.228828
Internal energy at 0 K (Hartree): -389.520867
Internal energy at 298.15 K (Hartree): -389.511096
Enthalpy at 298.15 K (Hartree): -389.510152
Free energy at 298.15 K (Hartree): -389.554419
Heat capacity at 298.15 K (cal/mol K): 38.881
Atomization energy at 0 K (kcal/mol): -2307.8174596961
Atomization energy at 298.15 K (kcal/mol): -2323.9049079291
Atomization enthalpy at 298.15 K (kcal/mol): -2338.131791977
Atomization free energy at 298.15 K (kcal/mol): -2139.503858171