Molecule SMILES: CC12CC(CO)C1N2
Rotational constants A, B, C (GHz): 5.16014, 1.24262, 1.12845
Dipole moment mu (Debye): 1.2412
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1101.5931
Zero-point vibrational energy (Hartree): 0.165394
Internal energy at 0 K (Hartree): -365.018846
Internal energy at 298.15 K (Hartree): -365.010539
Enthalpy at 298.15 K (Hartree): -365.009594
Free energy at 298.15 K (Hartree): -365.051419
Heat capacity at 298.15 K (cal/mol K): 31.203
Atomization energy at 0 K (kcal/mol): -1748.7238834391
Atomization energy at 298.15 K (kcal/mol): -1760.3974333661
Atomization enthalpy at 298.15 K (kcal/mol): -1771.066341384
Atomization free energy at 298.15 K (kcal/mol): -1622.0423665191