Molecule SMILES: CC12CCNC(=O)C1O2
Rotational constants A, B, C (GHz): 2.7238, 1.54015, 1.1597
Dipole moment mu (Debye): 4.1159
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1087.2824
Zero-point vibrational energy (Hartree): 0.14886
Internal energy at 0 K (Hartree): -439.121657
Internal energy at 298.15 K (Hartree): -439.113578
Enthalpy at 298.15 K (Hartree): -439.112634
Free energy at 298.15 K (Hartree): -439.154027
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1773.0574274411
Atomization energy at 298.15 K (kcal/mol): -1783.9854966761
Atomization enthalpy at 298.15 K (kcal/mol): -1794.0614086891
Atomization free energy at 298.15 K (kcal/mol): -1650.236345889