Molecule SMILES: CCC1OC2CCC12C
Rotational constants A, B, C (GHz): 2.52321, 1.26895, 1.1204
Dipole moment mu (Debye): 1.6501
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1268.0951
Zero-point vibrational energy (Hartree): 0.205076
Internal energy at 0 K (Hartree): -388.272381
Internal energy at 298.15 K (Hartree): -388.262939
Enthalpy at 298.15 K (Hartree): -388.261995
Free energy at 298.15 K (Hartree): -388.306658
Heat capacity at 298.15 K (cal/mol K): 35.962
Atomization energy at 0 K (kcal/mol): -2152.232878236
Atomization energy at 298.15 K (kcal/mol): -2166.749671442
Atomization enthalpy at 298.15 K (kcal/mol): -2179.79056348
Atomization free energy at 298.15 K (kcal/mol): -1997.745182508