Molecule SMILES: COC(C)C1=CON=N1
Rotational constants A, B, C (GHz): 3.82288, 1.04108, 0.86683
Dipole moment mu (Debye): 3.9326
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1317.3163
Zero-point vibrational energy (Hartree): 0.134166
Internal energy at 0 K (Hartree): -455.112106
Internal energy at 298.15 K (Hartree): -455.103185
Enthalpy at 298.15 K (Hartree): -455.102241
Free energy at 298.15 K (Hartree): -455.146697
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1618.4599176381
Atomization energy at 298.15 K (kcal/mol): -1627.970444042
Atomization enthalpy at 298.15 K (kcal/mol): -1637.45336005
Atomization free energy at 298.15 K (kcal/mol): -1503.4099075421