Molecule SMILES: CC1OC2CCCC12O
Rotational constants A, B, C (GHz): 2.08605, 1.67012, 1.47492
Dipole moment mu (Debye): 2.2954
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1061.9866
Zero-point vibrational energy (Hartree): 0.182738
Internal energy at 0 K (Hartree): -424.232415
Internal energy at 298.15 K (Hartree): -424.223746
Enthalpy at 298.15 K (Hartree): -424.222802
Free energy at 298.15 K (Hartree): -424.265179
Heat capacity at 298.15 K (cal/mol K): 34.033
Atomization energy at 0 K (kcal/mol): -1990.8206206931
Atomization energy at 298.15 K (kcal/mol): -2004.044745359
Atomization enthalpy at 298.15 K (kcal/mol): -2015.899645387
Atomization free energy at 298.15 K (kcal/mol): -1848.4984419481