Molecule SMILES: OC(C#N)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.16571, 1.18985, 1.01459
Dipole moment mu (Debye): 4.5455
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1184.3146
Zero-point vibrational energy (Hartree): 0.136696
Internal energy at 0 K (Hartree): -417.91917
Internal energy at 298.15 K (Hartree): -417.911106
Enthalpy at 298.15 K (Hartree): -417.910161
Free energy at 298.15 K (Hartree): -417.952591
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1634.066693977
Atomization energy at 298.15 K (kcal/mol): -1644.115623103
Atomization enthalpy at 298.15 K (kcal/mol): -1653.597911602
Atomization free energy at 298.15 K (kcal/mol): -1518.538522023