Molecule SMILES: CC12NC3(C)C1OC23C
Rotational constants A, B, C (GHz): 2.29391, 1.70179, 1.44861
Dipole moment mu (Debye): 1.6114
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1052.196
Zero-point vibrational energy (Hartree): 0.1685
Internal energy at 0 K (Hartree): -403.061585
Internal energy at 298.15 K (Hartree): -403.052574
Enthalpy at 298.15 K (Hartree): -403.05163
Free energy at 298.15 K (Hartree): -403.094455
Heat capacity at 298.15 K (cal/mol K): 34.797
Atomization energy at 0 K (kcal/mol): -1871.694939642
Atomization energy at 298.15 K (kcal/mol): -1883.8159034861
Atomization enthalpy at 298.15 K (kcal/mol): -1895.077807509
Atomization free energy at 298.15 K (kcal/mol): -1736.07267449