Molecule SMILES: CC(C=O)N1C=CC=N1
Rotational constants A, B, C (GHz): 3.74247, 1.04217, 1.01641
Dipole moment mu (Debye): 1.3742
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1225.6282
Zero-point vibrational energy (Hartree): 0.136011
Internal energy at 0 K (Hartree): -418.035912
Internal energy at 298.15 K (Hartree): -418.027399
Enthalpy at 298.15 K (Hartree): -418.026454
Free energy at 298.15 K (Hartree): -418.070422
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1707.323349655
Atomization energy at 298.15 K (kcal/mol): -1717.09052724
Atomization enthalpy at 298.15 K (kcal/mol): -1726.572815739
Atomization free energy at 298.15 K (kcal/mol): -1592.4785350021