Molecule SMILES: CC12CCC1(O2)C(N)=O
Rotational constants A, B, C (GHz): 2.55479, 1.48596, 1.17717
Dipole moment mu (Debye): 2.5496
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1104.8517
Zero-point vibrational energy (Hartree): 0.146425
Internal energy at 0 K (Hartree): -439.097728
Internal energy at 298.15 K (Hartree): -439.088844
Enthalpy at 298.15 K (Hartree): -439.087899
Free energy at 298.15 K (Hartree): -439.131104
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1758.0417645801
Atomization energy at 298.15 K (kcal/mol): -1768.46468907
Atomization enthalpy at 298.15 K (kcal/mol): -1778.539973574
Atomization free energy at 298.15 K (kcal/mol): -1635.851957082