Molecule SMILES: CC12CCN3CC3C1O2
Rotational constants A, B, C (GHz): 3.01244, 1.58306, 1.26908
Dipole moment mu (Debye): 1.3279
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1053.839
Zero-point vibrational energy (Hartree): 0.172279
Internal energy at 0 K (Hartree): -403.116444
Internal energy at 298.15 K (Hartree): -403.108674
Enthalpy at 298.15 K (Hartree): -403.10773
Free energy at 298.15 K (Hartree): -403.148227
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1906.119455873
Atomization energy at 298.15 K (kcal/mol): -1919.0191583861
Atomization enthalpy at 298.15 K (kcal/mol): -1930.281062409
Atomization free energy at 298.15 K (kcal/mol): -1769.8150884381