Molecule SMILES: CC12CC3NC3C1(C)O2
Rotational constants A, B, C (GHz): 2.42093, 1.81652, 1.35032
Dipole moment mu (Debye): 1.2771
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1036.1033
Zero-point vibrational energy (Hartree): 0.170864
Internal energy at 0 K (Hartree): -403.13171
Internal energy at 298.15 K (Hartree): -403.123336
Enthalpy at 298.15 K (Hartree): -403.122392
Free energy at 298.15 K (Hartree): -403.164029
Heat capacity at 298.15 K (cal/mol K): 33.16
Atomization energy at 0 K (kcal/mol): -1915.699008267
Atomization energy at 298.15 K (kcal/mol): -1928.2196953441
Atomization enthalpy at 298.15 K (kcal/mol): -1939.481599367
Atomization free energy at 298.15 K (kcal/mol): -1779.7309856561