Molecule SMILES: c1cnoc1NC2CC2
Rotational constants A, B, C (GHz): 5.26947, 0.99033, 0.86643
Dipole moment mu (Debye): 3.8594
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1314.099
Zero-point vibrational energy (Hartree): 0.137099
Internal energy at 0 K (Hartree): -417.981535
Internal energy at 298.15 K (Hartree): -417.973633
Enthalpy at 298.15 K (Hartree): -417.972689
Free energy at 298.15 K (Hartree): -418.014947
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1673.2012927621
Atomization energy at 298.15 K (kcal/mol): -1683.3518783461
Atomization enthalpy at 298.15 K (kcal/mol): -1692.834794354
Atomization free energy at 298.15 K (kcal/mol): -1557.6674732271