Molecule SMILES: C1C2CCCC1C1OC21
Rotational constants A, B, C (GHz): 2.72956, 1.79401, 1.55325
Dipole moment mu (Debye): 1.972
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 963.8365
Zero-point vibrational energy (Hartree): 0.187431
Internal energy at 0 K (Hartree): -387.102109
Internal energy at 298.15 K (Hartree): -387.095426
Enthalpy at 298.15 K (Hartree): -387.094482
Free energy at 298.15 K (Hartree): -387.132668
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -2045.728285702
Atomization energy at 298.15 K (kcal/mol): -2060.1992707511
Atomization enthalpy at 298.15 K (kcal/mol): -2072.054170779
Atomization free energy at 298.15 K (kcal/mol): -1902.2784732841