Molecule SMILES: CN1CC2NC3C1C23O
Rotational constants A, B, C (GHz): 2.59385, 1.64024, 1.39397
Dipole moment mu (Debye): 2.1173
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1019.9783
Zero-point vibrational energy (Hartree): 0.160591
Internal energy at 0 K (Hartree): -419.131931
Internal energy at 298.15 K (Hartree): -419.124179
Enthalpy at 298.15 K (Hartree): -419.123235
Free energy at 298.15 K (Hartree): -419.163761
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1767.233516412
Atomization energy at 298.15 K (kcal/mol): -1779.2553338341
Atomization enthalpy at 298.15 K (kcal/mol): -1789.924241852
Atomization free energy at 298.15 K (kcal/mol): -1637.336015867