Molecule SMILES: CC(=O)Cc1cn[nH]n1
Rotational constants A, B, C (GHz): 4.73991, 0.95569, 0.83065
Dipole moment mu (Debye): 2.7522
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1345.5704
Zero-point vibrational energy (Hartree): 0.124753
Internal energy at 0 K (Hartree): -434.094495
Internal energy at 298.15 K (Hartree): -434.086018
Enthalpy at 298.15 K (Hartree): -434.085073
Free energy at 298.15 K (Hartree): -434.129145
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1595.480538058
Atomization energy at 298.15 K (kcal/mol): -1604.3811257141
Atomization enthalpy at 298.15 K (kcal/mol): -1613.2704182081
Atomization free energy at 298.15 K (kcal/mol): -1487.1009486321