Molecule SMILES: OC1CN=CN(C1)C=O
Rotational constants A, B, C (GHz): 3.42408, 1.137, 0.88158
Dipole moment mu (Debye): 3.6326
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1255.7131
Zero-point vibrational energy (Hartree): 0.13734
Internal energy at 0 K (Hartree): -455.177291
Internal energy at 298.15 K (Hartree): -455.169007
Enthalpy at 298.15 K (Hartree): -455.168063
Free energy at 298.15 K (Hartree): -455.210367
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1659.364091803
Atomization energy at 298.15 K (kcal/mol): -1669.2743414401
Atomization enthalpy at 298.15 K (kcal/mol): -1678.757257448
Atomization free energy at 298.15 K (kcal/mol): -1543.3634055721