Molecule SMILES: CC12CCN3C1C(O)C23
Rotational constants A, B, C (GHz): 2.90098, 1.73318, 1.26763
Dipole moment mu (Debye): 1.1127
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1030.6357
Zero-point vibrational energy (Hartree): 0.172077
Internal energy at 0 K (Hartree): -403.089062
Internal energy at 298.15 K (Hartree): -403.08124
Enthalpy at 298.15 K (Hartree): -403.080296
Free energy at 298.15 K (Hartree): -403.120721
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1888.9370044351
Atomization energy at 298.15 K (kcal/mol): -1901.80407648
Atomization enthalpy at 298.15 K (kcal/mol): -1913.065980503
Atomization free energy at 298.15 K (kcal/mol): -1752.554825884