Molecule SMILES: C(CN=C(C=O)N)C=O
Rotational constants A, B, C (GHz): 4.37961, 0.6042, 0.5415
Dipole moment mu (Debye): 5.2015
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1916.2767
Zero-point vibrational energy (Hartree): 0.132011
Internal energy at 0 K (Hartree): -455.152963
Internal energy at 298.15 K (Hartree): -455.14268
Enthalpy at 298.15 K (Hartree): -455.141735
Free energy at 298.15 K (Hartree): -455.190148
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -1644.098052851
Atomization energy at 298.15 K (kcal/mol): -1652.753911997
Atomization enthalpy at 298.15 K (kcal/mol): -1662.236200496
Atomization free energy at 298.15 K (kcal/mol): -1530.675801101