Molecule SMILES: CCC(=O)C(=N)NCC
Rotational constants A, B, C (GHz): 3.99944, 0.76466, 0.653
Dipole moment mu (Debye): 0.6287
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1775.2064
Zero-point vibrational energy (Hartree): 0.180571
Internal energy at 0 K (Hartree): -420.443096
Internal energy at 298.15 K (Hartree): -420.432103
Enthalpy at 298.15 K (Hartree): -420.431159
Free energy at 298.15 K (Hartree): -420.480545
Heat capacity at 298.15 K (cal/mol K): 38.264
Atomization energy at 0 K (kcal/mol): -1962.149734483
Atomization energy at 298.15 K (kcal/mol): -1973.914900724
Atomization enthalpy at 298.15 K (kcal/mol): -1985.769800752
Atomization free energy at 298.15 K (kcal/mol): -1822.407245237