Molecule SMILES: CC12CN3CCC(O1)C23
Rotational constants A, B, C (GHz): 3.2742, 1.7023, 1.37884
Dipole moment mu (Debye): 0.5102
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 997.079
Zero-point vibrational energy (Hartree): 0.172857
Internal energy at 0 K (Hartree): -403.120787
Internal energy at 298.15 K (Hartree): -403.113354
Enthalpy at 298.15 K (Hartree): -403.11241
Free energy at 298.15 K (Hartree): -403.152469
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -1908.84472746
Atomization energy at 298.15 K (kcal/mol): -1921.9559005061
Atomization enthalpy at 298.15 K (kcal/mol): -1933.217804529
Atomization free energy at 298.15 K (kcal/mol): -1772.476981616