Molecule SMILES: CC1(C)OC2C1OC2=N
Rotational constants A, B, C (GHz): 3.5336, 1.2996, 1.2218
Dipole moment mu (Debye): 3.2165
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1090.8094
Zero-point vibrational energy (Hartree): 0.146313
Internal energy at 0 K (Hartree): -439.065641
Internal energy at 298.15 K (Hartree): -439.057285
Enthalpy at 298.15 K (Hartree): -439.056341
Free energy at 298.15 K (Hartree): -439.098315
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -1737.9068832971
Atomization energy at 298.15 K (kcal/mol): -1748.661132539
Atomization enthalpy at 298.15 K (kcal/mol): -1758.737044552
Atomization free energy at 298.15 K (kcal/mol): -1615.276564481