Molecule SMILES: CC12CCOC1C1NC21
Rotational constants A, B, C (GHz): 2.17513, 2.05978, 1.54002
Dipole moment mu (Debye): 2.424
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 974.5366
Zero-point vibrational energy (Hartree): 0.17291
Internal energy at 0 K (Hartree): -403.106445
Internal energy at 298.15 K (Hartree): -403.098836
Enthalpy at 298.15 K (Hartree): -403.097892
Free energy at 298.15 K (Hartree): -403.138079
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1899.8449933821
Atomization energy at 298.15 K (kcal/mol): -1912.845724844
Atomization enthalpy at 298.15 K (kcal/mol): -1924.107628867
Atomization free energy at 298.15 K (kcal/mol): -1763.447127106