Molecule SMILES: CN=C(C=O)OC=O
Rotational constants A, B, C (GHz): 4.25495, 1.22955, 0.9643
Dipole moment mu (Debye): 2.1855
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1115.8027
Zero-point vibrational energy (Hartree): 0.091693
Internal energy at 0 K (Hartree): -435.755724
Internal energy at 298.15 K (Hartree): -435.747021
Enthalpy at 298.15 K (Hartree): -435.746077
Free energy at 298.15 K (Hartree): -435.790337
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1311.288614557
Atomization energy at 298.15 K (kcal/mol): -1317.381099438
Atomization enthalpy at 298.15 K (kcal/mol): -1324.492658935
Atomization free energy at 298.15 K (kcal/mol): -1225.488053969