Molecule SMILES: CC12CCN3CC(O1)C23
Rotational constants A, B, C (GHz): 2.71751, 1.96452, 1.46938
Dipole moment mu (Debye): 0.7557
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 962.374
Zero-point vibrational energy (Hartree): 0.172872
Internal energy at 0 K (Hartree): -403.118526
Internal energy at 298.15 K (Hartree): -403.111173
Enthalpy at 298.15 K (Hartree): -403.110229
Free energy at 298.15 K (Hartree): -403.150044
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1907.425929611
Atomization energy at 298.15 K (kcal/mol): -1920.5873033771
Atomization enthalpy at 298.15 K (kcal/mol): -1931.8492074
Atomization free energy at 298.15 K (kcal/mol): -1770.955272291