Molecule SMILES: O=C1CN=C(O1)C1CO1
Rotational constants A, B, C (GHz): 3.97786, 1.15308, 0.95561
Dipole moment mu (Debye): 2.5403
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1169.308
Zero-point vibrational energy (Hartree): 0.100965
Internal energy at 0 K (Hartree): -473.844872
Internal energy at 298.15 K (Hartree): -473.83753
Enthalpy at 298.15 K (Hartree): -473.836586
Free energy at 298.15 K (Hartree): -473.877402
Heat capacity at 298.15 K (cal/mol K): 26.615
Atomization energy at 0 K (kcal/mol): -1463.3817359411
Atomization energy at 298.15 K (kcal/mol): -1471.217440824
Atomization enthalpy at 298.15 K (kcal/mol): -1478.921368817
Atomization free energy at 298.15 K (kcal/mol): -1367.146955701