Molecule SMILES: CC(C)N=CNC=O
Rotational constants A, B, C (GHz): 4.94994, 0.90649, 0.81087
Dipole moment mu (Debye): 1.9521
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1415.318
Zero-point vibrational energy (Hartree): 0.152634
Internal energy at 0 K (Hartree): -381.158663
Internal energy at 298.15 K (Hartree): -381.149557
Enthalpy at 298.15 K (Hartree): -381.148613
Free energy at 298.15 K (Hartree): -381.192868
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1687.856137948
Atomization energy at 298.15 K (kcal/mol): -1698.139127931
Atomization enthalpy at 298.15 K (kcal/mol): -1708.215667453
Atomization free energy at 298.15 K (kcal/mol): -1568.576089683