Molecule SMILES: CC12CCOC11CN2C1
Rotational constants A, B, C (GHz): 2.50714, 1.93662, 1.57321
Dipole moment mu (Debye): 1.2582
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 954.5324
Zero-point vibrational energy (Hartree): 0.17243
Internal energy at 0 K (Hartree): -403.042429
Internal energy at 298.15 K (Hartree): -403.034821
Enthalpy at 298.15 K (Hartree): -403.033877
Free energy at 298.15 K (Hartree): -403.074393
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1859.6743772381
Atomization energy at 298.15 K (kcal/mol): -1872.6757362091
Atomization enthalpy at 298.15 K (kcal/mol): -1883.937640232
Atomization free energy at 298.15 K (kcal/mol): -1723.483588932