Molecule SMILES: CCC1OC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.84905, 1.03369, 0.96398
Dipole moment mu (Debye): 1.5697
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1402.1402
Zero-point vibrational energy (Hartree): 0.203946
Internal energy at 0 K (Hartree): -388.264376
Internal energy at 298.15 K (Hartree): -388.254343
Enthalpy at 298.15 K (Hartree): -388.253399
Free energy at 298.15 K (Hartree): -388.299778
Heat capacity at 298.15 K (cal/mol K): 37.594
Atomization energy at 0 K (kcal/mol): -2147.2096686911
Atomization energy at 298.15 K (kcal/mol): -2161.355604078
Atomization enthalpy at 298.15 K (kcal/mol): -2174.396496116
Atomization free energy at 298.15 K (kcal/mol): -1993.427920588