Molecule SMILES: CC12CC1C(N)C(=O)O2
Rotational constants A, B, C (GHz): 2.82777, 1.54211, 1.15003
Dipole moment mu (Debye): 3.9958
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1088.6938
Zero-point vibrational energy (Hartree): 0.148066
Internal energy at 0 K (Hartree): -439.113283
Internal energy at 298.15 K (Hartree): -439.104969
Enthalpy at 298.15 K (Hartree): -439.104025
Free energy at 298.15 K (Hartree): -439.145925
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1767.8026670751
Atomization energy at 298.15 K (kcal/mol): -1778.5832716951
Atomization enthalpy at 298.15 K (kcal/mol): -1788.659183708
Atomization free energy at 298.15 K (kcal/mol): -1645.152267971