Molecule SMILES: CC12CC1NC(=O)O2
Rotational constants A, B, C (GHz): 4.19039, 1.8802, 1.53673
Dipole moment mu (Debye): 4.7706
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 833.4568
Zero-point vibrational energy (Hartree): 0.119484
Internal energy at 0 K (Hartree): -399.838777
Internal energy at 298.15 K (Hartree): -399.831861
Enthalpy at 298.15 K (Hartree): -399.830917
Free energy at 298.15 K (Hartree): -399.869612
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1499.738352383
Atomization energy at 298.15 K (kcal/mol): -1508.7299288441
Atomization enthalpy at 298.15 K (kcal/mol): -1517.027480351
Atomization free energy at 298.15 K (kcal/mol): -1398.4521246931