Molecule SMILES: CC12CC3NC1C3(C)O2
Rotational constants A, B, C (GHz): 2.73686, 1.76324, 1.45011
Dipole moment mu (Debye): 1.3561
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1002.1298
Zero-point vibrational energy (Hartree): 0.171585
Internal energy at 0 K (Hartree): -403.113831
Internal energy at 298.15 K (Hartree): -403.106038
Enthalpy at 298.15 K (Hartree): -403.105094
Free energy at 298.15 K (Hartree): -403.14544
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1904.479774856
Atomization energy at 298.15 K (kcal/mol): -1917.3650446621
Atomization enthalpy at 298.15 K (kcal/mol): -1928.626948685
Atomization free energy at 298.15 K (kcal/mol): -1768.066220855