Molecule SMILES: CC1=CNC2(C1=O)CC2
Rotational constants A, B, C (GHz): 3.05924, 1.47542, 1.08875
Dipole moment mu (Debye): 4.1879
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1128.6224
Zero-point vibrational energy (Hartree): 0.147915
Internal energy at 0 K (Hartree): -401.980037
Internal energy at 298.15 K (Hartree): -401.971568
Enthalpy at 298.15 K (Hartree): -401.970624
Free energy at 298.15 K (Hartree): -402.013112
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1820.865455624
Atomization energy at 298.15 K (kcal/mol): -1831.5494238581
Atomization enthalpy at 298.15 K (kcal/mol): -1841.625335871
Atomization free energy at 298.15 K (kcal/mol): -1698.742791589