Molecule SMILES: CC1=NCC(CO1)C=O
Rotational constants A, B, C (GHz): 4.60623, 0.94341, 0.8255
Dipole moment mu (Debye): 2.1612
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1372.4979
Zero-point vibrational energy (Hartree): 0.147219
Internal energy at 0 K (Hartree): -439.115434
Internal energy at 298.15 K (Hartree): -439.106576
Enthalpy at 298.15 K (Hartree): -439.105632
Free energy at 298.15 K (Hartree): -439.149719
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1769.152438934
Atomization energy at 298.15 K (kcal/mol): -1779.5916786581
Atomization enthalpy at 298.15 K (kcal/mol): -1789.667590671
Atomization free energy at 298.15 K (kcal/mol): -1647.533037117