Molecule SMILES: CC12C3CC(C1O)N23
Rotational constants A, B, C (GHz): 2.86415, 2.6084, 1.77314
Dipole moment mu (Debye): 1.5536
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 796.7818
Zero-point vibrational energy (Hartree): 0.142748
Internal energy at 0 K (Hartree): -363.808458
Internal energy at 298.15 K (Hartree): -363.801303
Enthalpy at 298.15 K (Hartree): -363.800359
Free energy at 298.15 K (Hartree): -363.839344
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1617.046139861
Atomization energy at 298.15 K (kcal/mol): -1627.6654746681
Atomization enthalpy at 298.15 K (kcal/mol): -1637.149018185
Atomization free energy at 298.15 K (kcal/mol): -1502.6769770301