Molecule SMILES: CC12C3N1C1C2OC31C
Rotational constants A, B, C (GHz): 3.6112, 1.5708, 1.45264
Dipole moment mu (Debye): 0.3192
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 976.0464
Zero-point vibrational energy (Hartree): 0.14712
Internal energy at 0 K (Hartree): -401.86732
Internal energy at 298.15 K (Hartree): -401.859844
Enthalpy at 298.15 K (Hartree): -401.8589
Free energy at 298.15 K (Hartree): -401.898759
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1750.134523671
Atomization energy at 298.15 K (kcal/mol): -1761.4416083421
Atomization enthalpy at 298.15 K (kcal/mol): -1771.517520355
Atomization free energy at 298.15 K (kcal/mol): -1626.985254912