Molecule SMILES: CCC(=NCC)NC=O
Rotational constants A, B, C (GHz): 2.88936, 0.90913, 0.75152
Dipole moment mu (Debye): 1.7235
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1577.5438
Zero-point vibrational energy (Hartree): 0.181448
Internal energy at 0 K (Hartree): -420.44746
Internal energy at 298.15 K (Hartree): -420.436881
Enthalpy at 298.15 K (Hartree): -420.435936
Free energy at 298.15 K (Hartree): -420.484861
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -1964.888183759
Atomization energy at 298.15 K (kcal/mol): -1976.9131387261
Atomization enthalpy at 298.15 K (kcal/mol): -1988.767411245
Atomization free energy at 298.15 K (kcal/mol): -1825.1155740811