Molecule SMILES: CC12CC1N1CC(O)C21
Rotational constants A, B, C (GHz): 2.67629, 1.58619, 1.34412
Dipole moment mu (Debye): 1.3931
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1051.7924
Zero-point vibrational energy (Hartree): 0.171154
Internal energy at 0 K (Hartree): -403.072221
Internal energy at 298.15 K (Hartree): -403.06406
Enthalpy at 298.15 K (Hartree): -403.063116
Free energy at 298.15 K (Hartree): -403.10439
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1878.3691253661
Atomization energy at 298.15 K (kcal/mol): -1891.02347186
Atomization enthalpy at 298.15 K (kcal/mol): -1902.285375883
Atomization free energy at 298.15 K (kcal/mol): -1742.3069764051