Molecule SMILES: C1CC1c2[nH]c(=O)on2
Rotational constants A, B, C (GHz): 5.50149, 0.98795, 0.89395
Dipole moment mu (Debye): 5.8877
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1259.2089
Zero-point vibrational energy (Hartree): 0.11369
Internal energy at 0 K (Hartree): -453.958248
Internal energy at 298.15 K (Hartree): -453.950691
Enthalpy at 298.15 K (Hartree): -453.949746
Free energy at 298.15 K (Hartree): -453.991221
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1522.25525783
Atomization energy at 298.15 K (kcal/mol): -1530.844601022
Atomization enthalpy at 298.15 K (kcal/mol): -1539.140897511
Atomization free energy at 298.15 K (kcal/mol): -1419.560899944