Molecule SMILES: CCC(=O)C(=N)NC
Rotational constants A, B, C (GHz): 4.89181, 1.14292, 0.94253
Dipole moment mu (Debye): 2.0608
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1252.7813
Zero-point vibrational energy (Hartree): 0.151999
Internal energy at 0 K (Hartree): -381.154436
Internal energy at 298.15 K (Hartree): -381.144684
Enthalpy at 298.15 K (Hartree): -381.14374
Free energy at 298.15 K (Hartree): -381.189908
Heat capacity at 298.15 K (cal/mol K): 33.296
Atomization energy at 0 K (kcal/mol): -1685.203657405
Atomization energy at 298.15 K (kcal/mol): -1695.081276574
Atomization enthalpy at 298.15 K (kcal/mol): -1705.157816096
Atomization free energy at 298.15 K (kcal/mol): -1566.718663043