Molecule SMILES: c1[nH]c(c(n1)N)CC=O
Rotational constants A, B, C (GHz): 3.16819, 1.25077, 0.90892
Dipole moment mu (Debye): 2.8985
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1213.9662
Zero-point vibrational energy (Hartree): 0.125267
Internal energy at 0 K (Hartree): -434.114888
Internal energy at 298.15 K (Hartree): -434.106424
Enthalpy at 298.15 K (Hartree): -434.10548
Free energy at 298.15 K (Hartree): -434.148637
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1608.2773290951
Atomization energy at 298.15 K (kcal/mol): -1617.186074368
Atomization enthalpy at 298.15 K (kcal/mol): -1626.075994371
Atomization free energy at 298.15 K (kcal/mol): -1499.33235406