Molecule SMILES: COC=NC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.96839, 0.96357, 0.77533
Dipole moment mu (Debye): 1.9624
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1472.9465
Zero-point vibrational energy (Hartree): 0.134125
Internal energy at 0 K (Hartree): -418.000271
Internal energy at 298.15 K (Hartree): -417.990739
Enthalpy at 298.15 K (Hartree): -417.989795
Free energy at 298.15 K (Hartree): -418.035699
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1684.958301386
Atomization energy at 298.15 K (kcal/mol): -1694.0860473
Atomization enthalpy at 298.15 K (kcal/mol): -1703.568963308
Atomization free energy at 298.15 K (kcal/mol): -1570.6895399951