Molecule SMILES: N1C2C1C13OC4C1C2C34
Rotational constants A, B, C (GHz): 3.96623, 1.90781, 1.653
Dipole moment mu (Debye): 2.8116
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 819.0463
Zero-point vibrational energy (Hartree): 0.126329
Internal energy at 0 K (Hartree): -400.587685
Internal energy at 298.15 K (Hartree): -400.582123
Enthalpy at 298.15 K (Hartree): -400.581178
Free energy at 298.15 K (Hartree): -400.617201
Heat capacity at 298.15 K (cal/mol K): 24.734
Atomization energy at 0 K (kcal/mol): -1575.00366437
Atomization energy at 298.15 K (kcal/mol): -1585.7346957791
Atomization enthalpy at 298.15 K (kcal/mol): -1594.623988273
Atomization free energy at 298.15 K (kcal/mol): -1464.018657576