Molecule SMILES: c1cnn(c1)CC=O
Rotational constants A, B, C (GHz): 6.47013, 1.20256, 1.11517
Dipole moment mu (Debye): 2.2026
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1027.9909
Zero-point vibrational energy (Hartree): 0.107825
Internal energy at 0 K (Hartree): -378.743679
Internal energy at 298.15 K (Hartree): -378.736488
Enthalpy at 298.15 K (Hartree): -378.735543
Free energy at 298.15 K (Hartree): -378.776951
Heat capacity at 298.15 K (cal/mol K): 24.866
Atomization energy at 0 K (kcal/mol): -1428.13518292
Atomization energy at 298.15 K (kcal/mol): -1436.065641662
Atomization enthalpy at 298.15 K (kcal/mol): -1443.769569655
Atomization free energy at 298.15 K (kcal/mol): -1335.011592302