Molecule SMILES: CCC1CCC1OC
Rotational constants A, B, C (GHz): 3.35822, 1.32393, 1.04752
Dipole moment mu (Debye): 0.9836
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1222.087
Zero-point vibrational energy (Hartree): 0.199475
Internal energy at 0 K (Hartree): -350.19076
Internal energy at 298.15 K (Hartree): -350.181447
Enthalpy at 298.15 K (Hartree): -350.180503
Free energy at 298.15 K (Hartree): -350.22485
Heat capacity at 298.15 K (cal/mol K): 33.937
Atomization energy at 0 K (kcal/mol): -2004.8630170951
Atomization energy at 298.15 K (kcal/mol): -2018.5715787091
Atomization enthalpy at 298.15 K (kcal/mol): -2031.020102251
Atomization free energy at 298.15 K (kcal/mol): -1859.3850955891