Molecule SMILES: CN1C2CC3COC2C13
Rotational constants A, B, C (GHz): 3.51689, 1.5622, 1.44103
Dipole moment mu (Debye): 0.6645
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 990.478
Zero-point vibrational energy (Hartree): 0.174173
Internal energy at 0 K (Hartree): -403.113685
Internal energy at 298.15 K (Hartree): -403.106755
Enthalpy at 298.15 K (Hartree): -403.105811
Free energy at 298.15 K (Hartree): -403.144575
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1904.388158542
Atomization energy at 298.15 K (kcal/mol): -1917.8149686151
Atomization enthalpy at 298.15 K (kcal/mol): -1929.076872638
Atomization free energy at 298.15 K (kcal/mol): -1767.52342557