Molecule SMILES: CC1C2C3(C)NC3C12O
Rotational constants A, B, C (GHz): 2.32138, 1.54724, 1.22486
Dipole moment mu (Debye): 1.1038
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1132.038
Zero-point vibrational energy (Hartree): 0.168851
Internal energy at 0 K (Hartree): -403.057259
Internal energy at 298.15 K (Hartree): -403.048116
Enthalpy at 298.15 K (Hartree): -403.047172
Free energy at 298.15 K (Hartree): -403.090445
Heat capacity at 298.15 K (cal/mol K): 35.522
Atomization energy at 0 K (kcal/mol): -1868.980335708
Atomization energy at 298.15 K (kcal/mol): -1881.0184683641
Atomization enthalpy at 298.15 K (kcal/mol): -1892.280372387
Atomization free energy at 298.15 K (kcal/mol): -1733.5563634001