Molecule SMILES: COCC(=O)N
Rotational constants A, B, C (GHz): 9.29932, 1.99725, 1.69178
Dipole moment mu (Debye): 4.2922
Isotropic polarizability alpha (Bohr^3): 47.53
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 706.1403
Zero-point vibrational energy (Hartree): 0.10636
Internal energy at 0 K (Hartree): -323.641347
Internal energy at 298.15 K (Hartree): -323.63393
Enthalpy at 298.15 K (Hartree): -323.632986
Free energy at 298.15 K (Hartree): -323.673408
Heat capacity at 298.15 K (cal/mol K): 24.375
Atomization energy at 0 K (kcal/mol): -1183.545352409
Atomization energy at 298.15 K (kcal/mol): -1190.444186355
Atomization enthalpy at 298.15 K (kcal/mol): -1197.55700087
Atomization free energy at 298.15 K (kcal/mol): -1101.282687563