Molecule SMILES: CC12CCC1NC(=O)O2
Rotational constants A, B, C (GHz): 2.84137, 1.55428, 1.25208
Dipole moment mu (Debye): 4.9021
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1044.8501
Zero-point vibrational energy (Hartree): 0.148573
Internal energy at 0 K (Hartree): -439.140204
Internal energy at 298.15 K (Hartree): -439.132223
Enthalpy at 298.15 K (Hartree): -439.131278
Free energy at 298.15 K (Hartree): -439.172761
Heat capacity at 298.15 K (cal/mol K): 30.794
Atomization energy at 0 K (kcal/mol): -1784.695836864
Atomization energy at 298.15 K (kcal/mol): -1795.6854019811
Atomization enthalpy at 298.15 K (kcal/mol): -1805.7606864851
Atomization free energy at 298.15 K (kcal/mol): -1661.992099495