Molecule SMILES: CC12CC(O)(C1)C1NC21
Rotational constants A, B, C (GHz): 2.58814, 1.75629, 1.32344
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1027.9464
Zero-point vibrational energy (Hartree): 0.171822
Internal energy at 0 K (Hartree): -403.099088
Internal energy at 298.15 K (Hartree): -403.091309
Enthalpy at 298.15 K (Hartree): -403.090365
Free energy at 298.15 K (Hartree): -403.130536
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1895.2284096691
Atomization energy at 298.15 K (kcal/mol): -1908.1224646011
Atomization enthalpy at 298.15 K (kcal/mol): -1919.384368624
Atomization free energy at 298.15 K (kcal/mol): -1758.713826719