Molecule SMILES: CC12CN3CC(O)C1C23
Rotational constants A, B, C (GHz): 2.69439, 1.67846, 1.40128
Dipole moment mu (Debye): 1.218
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1018.5703
Zero-point vibrational energy (Hartree): 0.172458
Internal energy at 0 K (Hartree): -403.10701
Internal energy at 298.15 K (Hartree): -403.099193
Enthalpy at 298.15 K (Hartree): -403.098249
Free energy at 298.15 K (Hartree): -403.138779
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1900.199535967
Atomization energy at 298.15 K (kcal/mol): -1913.0697455571
Atomization enthalpy at 298.15 K (kcal/mol): -1924.33164958
Atomization free energy at 298.15 K (kcal/mol): -1763.886383406