Molecule SMILES: CC12CC(CO1)C1NC21
Rotational constants A, B, C (GHz): 2.548, 1.94827, 1.65858
Dipole moment mu (Debye): 2.7086
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 934.4482
Zero-point vibrational energy (Hartree): 0.173569
Internal energy at 0 K (Hartree): -403.123723
Internal energy at 298.15 K (Hartree): -403.116673
Enthalpy at 298.15 K (Hartree): -403.115729
Free energy at 298.15 K (Hartree): -403.154531
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1910.6870938841
Atomization energy at 298.15 K (kcal/mol): -1924.0386028771
Atomization enthalpy at 298.15 K (kcal/mol): -1935.3005069
Atomization free energy at 298.15 K (kcal/mol): -1773.7709051741