Molecule SMILES: CN1CC(=NO)C1CO
Rotational constants A, B, C (GHz): 2.17116, 1.28743, 0.93496
Dipole moment mu (Debye): 2.5791
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1298.6807
Zero-point vibrational energy (Hartree): 0.157522
Internal energy at 0 K (Hartree): -456.266792
Internal energy at 298.15 K (Hartree): -456.257234
Enthalpy at 298.15 K (Hartree): -456.25629
Free energy at 298.15 K (Hartree): -456.301323
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1715.184154898
Atomization energy at 298.15 K (kcal/mol): -1726.072063557
Atomization enthalpy at 298.15 K (kcal/mol): -1736.740971575
Atomization free energy at 298.15 K (kcal/mol): -1586.72553249