Molecule SMILES: CCC1COC(C)=N1
Rotational constants A, B, C (GHz): 4.04288, 1.37469, 1.09966
Dipole moment mu (Debye): 1.0475
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1129.8143
Zero-point vibrational energy (Hartree): 0.165574
Internal energy at 0 K (Hartree): -365.098687
Internal energy at 298.15 K (Hartree): -365.090101
Enthalpy at 298.15 K (Hartree): -365.089157
Free energy at 298.15 K (Hartree): -365.132258
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1798.824829508
Atomization energy at 298.15 K (kcal/mol): -1810.3233044241
Atomization enthalpy at 298.15 K (kcal/mol): -1820.992839951
Atomization free energy at 298.15 K (kcal/mol): -1672.76956657