Molecule SMILES: C1OC1C12CN(C1)C2
Rotational constants A, B, C (GHz): 4.93251, 1.50603, 1.47236
Dipole moment mu (Debye): 2.0435
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 906.1738
Zero-point vibrational energy (Hartree): 0.143504
Internal energy at 0 K (Hartree): -363.751383
Internal energy at 298.15 K (Hartree): -363.744674
Enthalpy at 298.15 K (Hartree): -363.74373
Free energy at 298.15 K (Hartree): -363.78276
Heat capacity at 298.15 K (cal/mol K): 25.77
Atomization energy at 0 K (kcal/mol): -1581.231063686
Atomization energy at 298.15 K (kcal/mol): -1592.130267507
Atomization enthalpy at 298.15 K (kcal/mol): -1601.613811024
Atomization free energy at 298.15 K (kcal/mol): -1467.170007774