Molecule SMILES: C1CN=COCC(=O)N1
Rotational constants A, B, C (GHz): 2.64474, 1.552, 1.17071
Dipole moment mu (Debye): 2.5746
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1059.37
Zero-point vibrational energy (Hartree): 0.138028
Internal energy at 0 K (Hartree): -455.165373
Internal energy at 298.15 K (Hartree): -455.157471
Enthalpy at 298.15 K (Hartree): -455.156527
Free energy at 298.15 K (Hartree): -455.198049
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1651.885439541
Atomization energy at 298.15 K (kcal/mol): -1662.035397616
Atomization enthalpy at 298.15 K (kcal/mol): -1671.518313624
Atomization free energy at 298.15 K (kcal/mol): -1535.63374971