Molecule SMILES: CCC1(C)OCC11CC1
Rotational constants A, B, C (GHz): 2.54653, 1.24757, 1.1914
Dipole moment mu (Debye): 1.5819
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1238.9632
Zero-point vibrational energy (Hartree): 0.203975
Internal energy at 0 K (Hartree): -388.269355
Internal energy at 298.15 K (Hartree): -388.259518
Enthalpy at 298.15 K (Hartree): -388.258573
Free energy at 298.15 K (Hartree): -388.303848
Heat capacity at 298.15 K (cal/mol K): 37.422
Atomization energy at 0 K (kcal/mol): -2150.3340360021
Atomization energy at 298.15 K (kcal/mol): -2164.6029631531
Atomization enthalpy at 298.15 K (kcal/mol): -2177.643227682
Atomization free energy at 298.15 K (kcal/mol): -1995.9818822181