Molecule SMILES: CC1(O)C2C3NC3(C)C12
Rotational constants A, B, C (GHz): 3.02165, 1.37565, 1.19031
Dipole moment mu (Debye): 1.7069
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1118.3752
Zero-point vibrational energy (Hartree): 0.169897
Internal energy at 0 K (Hartree): -403.091318
Internal energy at 298.15 K (Hartree): -403.082589
Enthalpy at 298.15 K (Hartree): -403.081645
Free energy at 298.15 K (Hartree): -403.123851
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1890.3526647391
Atomization energy at 298.15 K (kcal/mol): -1902.650586121
Atomization enthalpy at 298.15 K (kcal/mol): -1913.912490144
Atomization free energy at 298.15 K (kcal/mol): -1754.518929054