Molecule SMILES: CCNC=O
Rotational constants A, B, C (GHz): 12.29542, 2.95298, 2.69965
Dipole moment mu (Debye): 3.694
Isotropic polarizability alpha (Bohr^3): 43.88
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 490.704
Zero-point vibrational energy (Hartree): 0.102695
Internal energy at 0 K (Hartree): -248.436061
Internal energy at 298.15 K (Hartree): -248.429994
Enthalpy at 298.15 K (Hartree): -248.429049
Free energy at 298.15 K (Hartree): -248.466001
Heat capacity at 298.15 K (cal/mol K): 19.864
Atomization energy at 0 K (kcal/mol): -1095.250443546
Atomization energy at 298.15 K (kcal/mol): -1102.107861898
Atomization enthalpy at 298.15 K (kcal/mol): -1108.627680408
Atomization free energy at 298.15 K (kcal/mol): -1021.039974188