Molecule SMILES: CC1CC23COC2CN13
Rotational constants A, B, C (GHz): 3.54284, 1.44991, 1.21966
Dipole moment mu (Debye): 2.5009
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1074.4139
Zero-point vibrational energy (Hartree): 0.171616
Internal energy at 0 K (Hartree): -403.07588
Internal energy at 298.15 K (Hartree): -403.068119
Enthalpy at 298.15 K (Hartree): -403.067175
Free energy at 298.15 K (Hartree): -403.108114
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1880.6651807971
Atomization energy at 298.15 K (kcal/mol): -1893.5705308911
Atomization enthalpy at 298.15 K (kcal/mol): -1904.832434914
Atomization free energy at 298.15 K (kcal/mol): -1744.6438199211