Molecule SMILES: CCC1(CCOC1)CC
Rotational constants A, B, C (GHz): 2.11756, 1.29414, 1.04931
Dipole moment mu (Debye): 1.4733
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1333.6959
Zero-point vibrational energy (Hartree): 0.22934
Internal energy at 0 K (Hartree): -389.504496
Internal energy at 298.15 K (Hartree): -389.49437
Enthalpy at 298.15 K (Hartree): -389.493426
Free energy at 298.15 K (Hartree): -389.539799
Heat capacity at 298.15 K (cal/mol K): 38.154
Atomization energy at 0 K (kcal/mol): -2297.5445098571
Atomization energy at 298.15 K (kcal/mol): -2313.4091923951
Atomization enthalpy at 298.15 K (kcal/mol): -2327.636076443
Atomization free energy at 298.15 K (kcal/mol): -2130.3296765911