Molecule SMILES: COCC1(C)COC1=N
Rotational constants A, B, C (GHz): 2.40226, 1.31666, 1.10472
Dipole moment mu (Debye): 1.8382
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1201.8478
Zero-point vibrational energy (Hartree): 0.169568
Internal energy at 0 K (Hartree): -440.272513
Internal energy at 298.15 K (Hartree): -440.262786
Enthalpy at 298.15 K (Hartree): -440.261842
Free energy at 298.15 K (Hartree): -440.307335
Heat capacity at 298.15 K (cal/mol K): 34.999
Atomization energy at 0 K (kcal/mol): -1867.3783052311
Atomization energy at 298.15 K (kcal/mol): -1879.0493451221
Atomization enthalpy at 298.15 K (kcal/mol): -1890.311249145
Atomization free energy at 298.15 K (kcal/mol): -1732.7249139751