Molecule SMILES: CCn1cc(nn1)C=O
Rotational constants A, B, C (GHz): 5.47751, 0.87209, 0.80617
Dipole moment mu (Debye): 7.2395
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1410.1762
Zero-point vibrational energy (Hartree): 0.124327
Internal energy at 0 K (Hartree): -434.079121
Internal energy at 298.15 K (Hartree): -434.070687
Enthalpy at 298.15 K (Hartree): -434.069743
Free energy at 298.15 K (Hartree): -434.113356
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1585.833214692
Atomization energy at 298.15 K (kcal/mol): -1594.7607852351
Atomization enthalpy at 298.15 K (kcal/mol): -1603.650705238
Atomization free energy at 298.15 K (kcal/mol): -1477.193209031