Molecule SMILES: CN=C1OC2(C)CNC12
Rotational constants A, B, C (GHz): 3.07553, 1.27703, 1.05856
Dipole moment mu (Debye): 3.3007
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1211.1273
Zero-point vibrational energy (Hartree): 0.158581
Internal energy at 0 K (Hartree): -419.173865
Internal energy at 298.15 K (Hartree): -419.164888
Enthalpy at 298.15 K (Hartree): -419.163944
Free energy at 298.15 K (Hartree): -419.207745
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1793.547478818
Atomization energy at 298.15 K (kcal/mol): -1804.800597715
Atomization enthalpy at 298.15 K (kcal/mol): -1815.469505733
Atomization free energy at 298.15 K (kcal/mol): -1664.936371723