Molecule SMILES: CCCC1(C)C2COC12
Rotational constants A, B, C (GHz): 2.50973, 1.1525, 0.92648
Dipole moment mu (Debye): 1.5909
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1394.8395
Zero-point vibrational energy (Hartree): 0.204528
Internal energy at 0 K (Hartree): -388.252608
Internal energy at 298.15 K (Hartree): -388.242819
Enthalpy at 298.15 K (Hartree): -388.241874
Free energy at 298.15 K (Hartree): -388.288447
Heat capacity at 298.15 K (cal/mol K): 36.582
Atomization energy at 0 K (kcal/mol): -2139.8251427791
Atomization energy at 298.15 K (kcal/mol): -2154.1241903621
Atomization enthalpy at 298.15 K (kcal/mol): -2167.164454891
Atomization free energy at 298.15 K (kcal/mol): -1986.3176161091