Molecule SMILES: CC1(CC2NC12)C1CO1
Rotational constants A, B, C (GHz): 3.10032, 1.3565, 1.168
Dipole moment mu (Debye): 0.5867
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1121.5474
Zero-point vibrational energy (Hartree): 0.170693
Internal energy at 0 K (Hartree): -403.077381
Internal energy at 298.15 K (Hartree): -403.069026
Enthalpy at 298.15 K (Hartree): -403.068082
Free energy at 298.15 K (Hartree): -403.110115
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1881.607071806
Atomization energy at 298.15 K (kcal/mol): -1894.1396815541
Atomization enthalpy at 298.15 K (kcal/mol): -1905.401585577
Atomization free energy at 298.15 K (kcal/mol): -1745.89946543