Molecule SMILES: c1nnnn1CC=O
Rotational constants A, B, C (GHz): 6.99977, 1.19053, 1.11361
Dipole moment mu (Debye): 3.5108
Isotropic polarizability alpha (Bohr^3): 56.07
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 993.1454
Zero-point vibrational energy (Hartree): 0.083636
Internal energy at 0 K (Hartree): -410.818522
Internal energy at 298.15 K (Hartree): -410.811561
Enthalpy at 298.15 K (Hartree): -410.810617
Free energy at 298.15 K (Hartree): -410.851713
Heat capacity at 298.15 K (cal/mol K): 23.003
Atomization energy at 0 K (kcal/mol): -1177.891496319
Atomization energy at 298.15 K (kcal/mol): -1184.187921625
Atomization enthalpy at 298.15 K (kcal/mol): -1190.706485117
Atomization free energy at 298.15 K (kcal/mol): -1097.4718254061