Molecule SMILES: CCC(=NO)C1CN1
Rotational constants A, B, C (GHz): 2.96242, 1.54009, 1.17212
Dipole moment mu (Debye): 1.726
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1067.8567
Zero-point vibrational energy (Hartree): 0.153374
Internal energy at 0 K (Hartree): -381.056749
Internal energy at 298.15 K (Hartree): -381.047984
Enthalpy at 298.15 K (Hartree): -381.04704
Free energy at 298.15 K (Hartree): -381.090466
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1623.9041857221
Atomization energy at 298.15 K (kcal/mol): -1634.401156274
Atomization enthalpy at 298.15 K (kcal/mol): -1644.477695796
Atomization free energy at 298.15 K (kcal/mol): -1504.317913065