Molecule SMILES: CN(C=O)c1cnoc1
Rotational constants A, B, C (GHz): 4.33495, 1.05166, 0.8509
Dipole moment mu (Debye): 1.8559
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1256.7605
Zero-point vibrational energy (Hartree): 0.112954
Internal energy at 0 K (Hartree): -453.951483
Internal energy at 298.15 K (Hartree): -453.943404
Enthalpy at 298.15 K (Hartree): -453.94246
Free energy at 298.15 K (Hartree): -453.986424
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1518.010159445
Atomization energy at 298.15 K (kcal/mol): -1526.271942939
Atomization enthalpy at 298.15 K (kcal/mol): -1534.568866937
Atomization free energy at 298.15 K (kcal/mol): -1416.550739271