Molecule SMILES: N=C(OC=O)C=O
Rotational constants A, B, C (GHz): 9.34497, 1.40531, 1.22327
Dipole moment mu (Debye): 1.2731
Isotropic polarizability alpha (Bohr^3): 46.63
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 858.8845
Zero-point vibrational energy (Hartree): 0.064513
Internal energy at 0 K (Hartree): -396.475511
Internal energy at 298.15 K (Hartree): -396.468528
Enthalpy at 298.15 K (Hartree): -396.467584
Free energy at 298.15 K (Hartree): -396.507758
Heat capacity at 298.15 K (cal/mol K): 22.248
Atomization energy at 0 K (kcal/mol): -1039.643106002
Atomization energy at 298.15 K (kcal/mol): -1044.148620622
Atomization enthalpy at 298.15 K (kcal/mol): -1049.481819613
Atomization free energy at 298.15 K (kcal/mol): -974.855939297