Molecule SMILES: OCC12CC3N=CN1C23
Rotational constants A, B, C (GHz): 3.61932, 1.40522, 1.29536
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1007.4822
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -417.95701
Internal energy at 298.15 K (Hartree): -417.949785
Enthalpy at 298.15 K (Hartree): -417.948841
Free energy at 298.15 K (Hartree): -417.989026
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1657.8116345371
Atomization energy at 298.15 K (kcal/mol): -1668.387043714
Atomization enthalpy at 298.15 K (kcal/mol): -1677.869959722
Atomization free energy at 298.15 K (kcal/mol): -1541.401812438