Molecule SMILES: CC1C2CN3C2C13C=O
Rotational constants A, B, C (GHz): 2.68888, 1.65204, 1.23801
Dipole moment mu (Debye): 3.2651
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1038.3891
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -401.893383
Internal energy at 298.15 K (Hartree): -401.885494
Enthalpy at 298.15 K (Hartree): -401.88455
Free energy at 298.15 K (Hartree): -401.925774
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -1766.489290738
Atomization energy at 298.15 K (kcal/mol): -1777.5372141921
Atomization enthalpy at 298.15 K (kcal/mol): -1787.613126205
Atomization free energy at 298.15 K (kcal/mol): -1643.937410547