Molecule SMILES: CCC1(CC1)CCOC
Rotational constants A, B, C (GHz): 2.50625, 0.83118, 0.70375
Dipole moment mu (Debye): 1.0413
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1754.7611
Zero-point vibrational energy (Hartree): 0.22714
Internal energy at 0 K (Hartree): -389.473696
Internal energy at 298.15 K (Hartree): -389.462689
Enthalpy at 298.15 K (Hartree): -389.461745
Free energy at 298.15 K (Hartree): -389.510609
Heat capacity at 298.15 K (cal/mol K): 39.926
Atomization energy at 0 K (kcal/mol): -2278.2172326571
Atomization energy at 298.15 K (kcal/mol): -2293.5290797661
Atomization enthalpy at 298.15 K (kcal/mol): -2307.755963814
Atomization free energy at 298.15 K (kcal/mol): -2112.012688881