Molecule SMILES: CC(C)C1CCOC1C
Rotational constants A, B, C (GHz): 2.14313, 1.36468, 1.12711
Dipole moment mu (Debye): 1.2843
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1281.8987
Zero-point vibrational energy (Hartree): 0.229124
Internal energy at 0 K (Hartree): -389.509003
Internal energy at 298.15 K (Hartree): -389.498878
Enthalpy at 298.15 K (Hartree): -389.497934
Free energy at 298.15 K (Hartree): -389.543743
Heat capacity at 298.15 K (cal/mol K): 38.457
Atomization energy at 0 K (kcal/mol): -2300.3726929201
Atomization energy at 298.15 K (kcal/mol): -2316.2380029671
Atomization enthalpy at 298.15 K (kcal/mol): -2330.464887015
Atomization free energy at 298.15 K (kcal/mol): -2132.8045720871