Molecule SMILES: COC=NC(C)C#N
Rotational constants A, B, C (GHz): 3.53316, 1.15886, 0.92349
Dipole moment mu (Debye): 1.8828
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1247.6632
Zero-point vibrational energy (Hartree): 0.128396
Internal energy at 0 K (Hartree): -379.928964
Internal energy at 298.15 K (Hartree): -379.91963
Enthalpy at 298.15 K (Hartree): -379.918686
Free energy at 298.15 K (Hartree): -379.963988
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1544.060568071
Atomization energy at 298.15 K (kcal/mol): -1552.423380514
Atomization enthalpy at 298.15 K (kcal/mol): -1561.313928026
Atomization free energy at 298.15 K (kcal/mol): -1438.665411449