Molecule SMILES: CC(=O)Oc1[nH]ccn1
Rotational constants A, B, C (GHz): 5.03668, 1.08091, 0.89485
Dipole moment mu (Debye): 2.1785
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1242.7976
Zero-point vibrational energy (Hartree): 0.113103
Internal energy at 0 K (Hartree): -454.018948
Internal energy at 298.15 K (Hartree): -454.010881
Enthalpy at 298.15 K (Hartree): -454.009937
Free energy at 298.15 K (Hartree): -454.052602
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1560.3450541301
Atomization energy at 298.15 K (kcal/mol): -1568.614367732
Atomization enthalpy at 298.15 K (kcal/mol): -1576.91129173
Atomization free energy at 298.15 K (kcal/mol): -1458.078029873