Molecule SMILES: CC1N=C(OC1=O)C=O
Rotational constants A, B, C (GHz): 3.41308, 1.17761, 0.91592
Dipole moment mu (Debye): 1.0468
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1201.6095
Zero-point vibrational energy (Hartree): 0.099403
Internal energy at 0 K (Hartree): -473.875469
Internal energy at 298.15 K (Hartree): -473.86729
Enthalpy at 298.15 K (Hartree): -473.866346
Free energy at 298.15 K (Hartree): -473.908824
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1482.5816288141
Atomization energy at 298.15 K (kcal/mol): -1489.892108664
Atomization enthalpy at 298.15 K (kcal/mol): -1497.5960366571
Atomization free energy at 298.15 K (kcal/mol): -1386.864543499