Molecule SMILES: Cc1cn[nH]c1CO
Rotational constants A, B, C (GHz): 3.20979, 1.83132, 1.19327
Dipole moment mu (Debye): 3.7859
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 979.8705
Zero-point vibrational energy (Hartree): 0.131574
Internal energy at 0 K (Hartree): -379.941033
Internal energy at 298.15 K (Hartree): -379.93287
Enthalpy at 298.15 K (Hartree): -379.931925
Free energy at 298.15 K (Hartree): -379.974326
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1551.6339741921
Atomization energy at 298.15 K (kcal/mol): -1560.731599674
Atomization enthalpy at 298.15 K (kcal/mol): -1569.621519677
Atomization free energy at 298.15 K (kcal/mol): -1445.1525994911