Molecule SMILES: CC12CC1N1CC(C1)O2
Rotational constants A, B, C (GHz): 3.00968, 1.71649, 1.51608
Dipole moment mu (Debye): 0.3401
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 969.4447
Zero-point vibrational energy (Hartree): 0.172604
Internal energy at 0 K (Hartree): -403.089926
Internal energy at 298.15 K (Hartree): -403.082631
Enthalpy at 298.15 K (Hartree): -403.081687
Free energy at 298.15 K (Hartree): -403.121041
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1889.479172211
Atomization energy at 298.15 K (kcal/mol): -1902.6769414991
Atomization enthalpy at 298.15 K (kcal/mol): -1913.938845522
Atomization free energy at 298.15 K (kcal/mol): -1752.755628764