Molecule SMILES: C1CC2(CC3NC3C2)O1
Rotational constants A, B, C (GHz): 3.71112, 1.27572, 1.26754
Dipole moment mu (Debye): 1.6578
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1088.123
Zero-point vibrational energy (Hartree): 0.173266
Internal energy at 0 K (Hartree): -403.119959
Internal energy at 298.15 K (Hartree): -403.112399
Enthalpy at 298.15 K (Hartree): -403.111455
Free energy at 298.15 K (Hartree): -403.152285
Heat capacity at 298.15 K (cal/mol K): 30.141
Atomization energy at 0 K (kcal/mol): -1908.325150008
Atomization energy at 298.15 K (kcal/mol): -1921.356629411
Atomization enthalpy at 298.15 K (kcal/mol): -1932.618533434
Atomization free energy at 298.15 K (kcal/mol): -1772.3615199601