Molecule SMILES: CC(=NO)CCC#N
Rotational constants A, B, C (GHz): 6.27445, 0.83277, 0.77594
Dipole moment mu (Debye): 4.0175
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1396.4665
Zero-point vibrational energy (Hartree): 0.128485
Internal energy at 0 K (Hartree): -379.903682
Internal energy at 298.15 K (Hartree): -379.894511
Enthalpy at 298.15 K (Hartree): -379.893567
Free energy at 298.15 K (Hartree): -379.938544
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1528.195885533
Atomization energy at 298.15 K (kcal/mol): -1536.6609819431
Atomization enthalpy at 298.15 K (kcal/mol): -1545.551529455
Atomization free energy at 298.15 K (kcal/mol): -1422.699072453