Molecule SMILES: CC12CC3CN3CC1O2
Rotational constants A, B, C (GHz): 3.08347, 1.54598, 1.29355
Dipole moment mu (Debye): 1.74
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1052.948
Zero-point vibrational energy (Hartree): 0.172258
Internal energy at 0 K (Hartree): -403.119368
Internal energy at 298.15 K (Hartree): -403.111564
Enthalpy at 298.15 K (Hartree): -403.11062
Free energy at 298.15 K (Hartree): -403.151131
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1907.954292189
Atomization energy at 298.15 K (kcal/mol): -1920.832659396
Atomization enthalpy at 298.15 K (kcal/mol): -1932.094563419
Atomization free energy at 298.15 K (kcal/mol): -1771.6373745741