Molecule SMILES: CCC(=N)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.97579, 1.01914, 0.8307
Dipole moment mu (Debye): 3.8164
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1386.4918
Zero-point vibrational energy (Hartree): 0.133388
Internal energy at 0 K (Hartree): -455.182457
Internal energy at 298.15 K (Hartree): -455.17268
Enthalpy at 298.15 K (Hartree): -455.171736
Free energy at 298.15 K (Hartree): -455.21821
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1662.605803297
Atomization energy at 298.15 K (kcal/mol): -1671.579181997
Atomization enthalpy at 298.15 K (kcal/mol): -1681.062098005
Atomization free energy at 298.15 K (kcal/mol): -1548.284958659