Molecule SMILES: C1NC11CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.6251, 1.57717, 1.4265
Dipole moment mu (Debye): 1.196
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 953.8347
Zero-point vibrational energy (Hartree): 0.150021
Internal energy at 0 K (Hartree): -401.881001
Internal energy at 298.15 K (Hartree): -401.874355
Enthalpy at 298.15 K (Hartree): -401.873411
Free energy at 298.15 K (Hartree): -401.911878
Heat capacity at 298.15 K (cal/mol K): 27.699
Atomization energy at 0 K (kcal/mol): -1758.7194743001
Atomization energy at 298.15 K (kcal/mol): -1770.547391441
Atomization enthalpy at 298.15 K (kcal/mol): -1780.623303454
Atomization free energy at 298.15 K (kcal/mol): -1635.217545483