Molecule SMILES: C1OC11C2C3C1CCN23
Rotational constants A, B, C (GHz): 3.18061, 1.72262, 1.53387
Dipole moment mu (Debye): 2.0021
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 925.6637
Zero-point vibrational energy (Hartree): 0.149856
Internal energy at 0 K (Hartree): -401.889028
Internal energy at 298.15 K (Hartree): -401.882337
Enthalpy at 298.15 K (Hartree): -401.881392
Free energy at 298.15 K (Hartree): -401.919906
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1763.7564890431
Atomization energy at 298.15 K (kcal/mol): -1775.5561682791
Atomization enthalpy at 298.15 K (kcal/mol): -1785.631452783
Atomization free energy at 298.15 K (kcal/mol): -1640.2551877351