Molecule SMILES: CC12CN3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.22169, 2.07213, 1.62838
Dipole moment mu (Debye): 1.2958
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 948.7591
Zero-point vibrational energy (Hartree): 0.171972
Internal energy at 0 K (Hartree): -403.092646
Internal energy at 298.15 K (Hartree): -403.084849
Enthalpy at 298.15 K (Hartree): -403.083905
Free energy at 298.15 K (Hartree): -403.124232
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1891.185996691
Atomization energy at 298.15 K (kcal/mol): -1904.0687564611
Atomization enthalpy at 298.15 K (kcal/mol): -1915.330660484
Atomization free energy at 298.15 K (kcal/mol): -1754.758009983