Molecule SMILES: CC12CN3C(CC1O)C23
Rotational constants A, B, C (GHz): 2.41994, 1.93938, 1.4142
Dipole moment mu (Debye): 2.4763
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 988.3856
Zero-point vibrational energy (Hartree): 0.172177
Internal energy at 0 K (Hartree): -403.112595
Internal energy at 298.15 K (Hartree): -403.104709
Enthalpy at 298.15 K (Hartree): -403.103765
Free energy at 298.15 K (Hartree): -403.144367
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1903.704173732
Atomization energy at 298.15 K (kcal/mol): -1916.5310852011
Atomization enthalpy at 298.15 K (kcal/mol): -1927.792989224
Atomization free energy at 298.15 K (kcal/mol): -1767.392903698