Molecule SMILES: C1CC2OC1C1NC21
Rotational constants A, B, C (GHz): 3.99356, 2.33249, 2.13319
Dipole moment mu (Debye): 2.9809
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 718.5437
Zero-point vibrational energy (Hartree): 0.146412
Internal energy at 0 K (Hartree): -363.839395
Internal energy at 298.15 K (Hartree): -363.833784
Enthalpy at 298.15 K (Hartree): -363.83284
Free energy at 298.15 K (Hartree): -363.868755
Heat capacity at 298.15 K (cal/mol K): 23.887
Atomization energy at 0 K (kcal/mol): -1636.4593857941
Atomization energy at 298.15 K (kcal/mol): -1648.047594497
Atomization enthalpy at 298.15 K (kcal/mol): -1657.531138014
Atomization free energy at 298.15 K (kcal/mol): -1521.132644229