Molecule SMILES: OC1C2C3N2CC13C=O
Rotational constants A, B, C (GHz): 2.64173, 1.62438, 1.29539
Dipole moment mu (Debye): 2.2968
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 988.8872
Zero-point vibrational energy (Hartree): 0.12382
Internal energy at 0 K (Hartree): -437.815777
Internal energy at 298.15 K (Hartree): -437.808177
Enthalpy at 298.15 K (Hartree): -437.807233
Free energy at 298.15 K (Hartree): -437.848065
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1581.4575944351
Atomization energy at 298.15 K (kcal/mol): -1590.909134993
Atomization enthalpy at 298.15 K (kcal/mol): -1599.799054996
Atomization free energy at 298.15 K (kcal/mol): -1471.9560189171