Molecule SMILES: OC1CC11CC2NC12
Rotational constants A, B, C (GHz): 4.21495, 1.58618, 1.5308
Dipole moment mu (Debye): 2.3146
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 895.1891
Zero-point vibrational energy (Hartree): 0.142369
Internal energy at 0 K (Hartree): -363.78521
Internal energy at 298.15 K (Hartree): -363.77801
Enthalpy at 298.15 K (Hartree): -363.777066
Free energy at 298.15 K (Hartree): -363.816399
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1602.4578106291
Atomization energy at 298.15 K (kcal/mol): -1613.048907531
Atomization enthalpy at 298.15 K (kcal/mol): -1622.532451048
Atomization free energy at 298.15 K (kcal/mol): -1488.278783025