Molecule SMILES: CCC1OC11CCC1C
Rotational constants A, B, C (GHz): 3.01609, 1.00264, 0.89243
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1462.0701
Zero-point vibrational energy (Hartree): 0.204245
Internal energy at 0 K (Hartree): -388.276892
Internal energy at 298.15 K (Hartree): -388.267012
Enthalpy at 298.15 K (Hartree): -388.266067
Free energy at 298.15 K (Hartree): -388.311794
Heat capacity at 298.15 K (cal/mol K): 36.992
Atomization energy at 0 K (kcal/mol): -2155.063571335
Atomization energy at 298.15 K (kcal/mol): -2169.3055155991
Atomization enthalpy at 298.15 K (kcal/mol): -2182.345780128
Atomization free energy at 298.15 K (kcal/mol): -2000.968068732