Molecule SMILES: C1CC11C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.11958, 1.86385, 1.51385
Dipole moment mu (Debye): 1.6144
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 911.2678
Zero-point vibrational energy (Hartree): 0.150351
Internal energy at 0 K (Hartree): -401.868903
Internal energy at 298.15 K (Hartree): -401.862496
Enthalpy at 298.15 K (Hartree): -401.861552
Free energy at 298.15 K (Hartree): -401.899418
Heat capacity at 298.15 K (cal/mol K): 27.212
Atomization energy at 0 K (kcal/mol): -1751.127870418
Atomization energy at 298.15 K (kcal/mol): -1763.1057622101
Atomization enthalpy at 298.15 K (kcal/mol): -1773.181674223
Atomization free energy at 298.15 K (kcal/mol): -1627.3987833431