Molecule SMILES: CCn1ccc(n1)C=O
Rotational constants A, B, C (GHz): 3.36358, 1.06252, 0.85464
Dipole moment mu (Debye): 5.4431
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1345.4701
Zero-point vibrational energy (Hartree): 0.136544
Internal energy at 0 K (Hartree): -418.044191
Internal energy at 298.15 K (Hartree): -418.035688
Enthalpy at 298.15 K (Hartree): -418.034743
Free energy at 298.15 K (Hartree): -418.078475
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1712.5184966661
Atomization energy at 298.15 K (kcal/mol): -1722.2919493411
Atomization enthalpy at 298.15 K (kcal/mol): -1731.77423784
Atomization free energy at 298.15 K (kcal/mol): -1597.5318649791