Molecule SMILES: c1cn[nH]c1CC=O
Rotational constants A, B, C (GHz): 5.803, 1.26069, 1.11684
Dipole moment mu (Debye): 2.2695
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1015.117
Zero-point vibrational energy (Hartree): 0.108434
Internal energy at 0 K (Hartree): -378.750333
Internal energy at 298.15 K (Hartree): -378.743117
Enthalpy at 298.15 K (Hartree): -378.742173
Free energy at 298.15 K (Hartree): -378.783579
Heat capacity at 298.15 K (cal/mol K): 25.118
Atomization energy at 0 K (kcal/mol): -1432.3106278061
Atomization energy at 298.15 K (kcal/mol): -1440.225398823
Atomization enthalpy at 298.15 K (kcal/mol): -1447.929954325
Atomization free energy at 298.15 K (kcal/mol): -1339.170721954