Molecule SMILES: CC12C3OCC11CN2C31
Rotational constants A, B, C (GHz): 2.68778, 2.04689, 1.72486
Dipole moment mu (Debye): 1.5078
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 879.6579
Zero-point vibrational energy (Hartree): 0.148682
Internal energy at 0 K (Hartree): -401.828641
Internal energy at 298.15 K (Hartree): -401.821769
Enthalpy at 298.15 K (Hartree): -401.820825
Free energy at 298.15 K (Hartree): -401.859449
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1725.8631030601
Atomization energy at 298.15 K (kcal/mol): -1737.5492031671
Atomization enthalpy at 298.15 K (kcal/mol): -1747.62511518
Atomization free energy at 298.15 K (kcal/mol): -1602.317876122