Molecule SMILES: CCC(C)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.20833, 1.05416, 0.9897
Dipole moment mu (Debye): 1.6681
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1456.6748
Zero-point vibrational energy (Hartree): 0.225663
Internal energy at 0 K (Hartree): -389.492869
Internal energy at 298.15 K (Hartree): -389.481459
Enthalpy at 298.15 K (Hartree): -389.480515
Free energy at 298.15 K (Hartree): -389.529482
Heat capacity at 298.15 K (cal/mol K): 41.785
Atomization energy at 0 K (kcal/mol): -2290.248462714
Atomization energy at 298.15 K (kcal/mol): -2305.3074236961
Atomization enthalpy at 298.15 K (kcal/mol): -2319.534307744
Atomization free energy at 298.15 K (kcal/mol): -2123.855666238