Molecule SMILES: CC(C)NC1COC1=N
Rotational constants A, B, C (GHz): 3.03138, 1.03347, 0.81144
Dipole moment mu (Debye): 2.9223
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1447.7408
Zero-point vibrational energy (Hartree): 0.182059
Internal energy at 0 K (Hartree): -420.395199
Internal energy at 298.15 K (Hartree): -420.385538
Enthalpy at 298.15 K (Hartree): -420.384594
Free energy at 298.15 K (Hartree): -420.430339
Heat capacity at 298.15 K (cal/mol K): 35.617
Atomization energy at 0 K (kcal/mol): -1932.09393591
Atomization energy at 298.15 K (kcal/mol): -1944.6949441391
Atomization enthalpy at 298.15 K (kcal/mol): -1956.549844167
Atomization free energy at 298.15 K (kcal/mol): -1790.902528383