Molecule SMILES: c1c(c(c[nH]1)N)CC=O
Rotational constants A, B, C (GHz): 3.11888, 1.2511, 0.95891
Dipole moment mu (Debye): 3.8629
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1195.4573
Zero-point vibrational energy (Hartree): 0.136392
Internal energy at 0 K (Hartree): -418.045332
Internal energy at 298.15 K (Hartree): -418.03642
Enthalpy at 298.15 K (Hartree): -418.035476
Free energy at 298.15 K (Hartree): -418.079346
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1713.234484435
Atomization energy at 298.15 K (kcal/mol): -1722.7512859291
Atomization enthalpy at 298.15 K (kcal/mol): -1732.234201937
Atomization free energy at 298.15 K (kcal/mol): -1598.078425318