Molecule SMILES: CC1C2(C)C3N2CC13O
Rotational constants A, B, C (GHz): 2.43655, 1.67222, 1.33265
Dipole moment mu (Debye): 2.1581
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1060.2636
Zero-point vibrational energy (Hartree): 0.169286
Internal energy at 0 K (Hartree): -403.088832
Internal energy at 298.15 K (Hartree): -403.079829
Enthalpy at 298.15 K (Hartree): -403.078884
Free energy at 298.15 K (Hartree): -403.121957
Heat capacity at 298.15 K (cal/mol K): 34.547
Atomization energy at 0 K (kcal/mol): -1888.7926773651
Atomization energy at 298.15 K (kcal/mol): -1900.9186612811
Atomization enthalpy at 298.15 K (kcal/mol): -1912.179937795
Atomization free energy at 298.15 K (kcal/mol): -1753.3304270081