Molecule SMILES: N#CCC1OC1C#N
Rotational constants A, B, C (GHz): 5.07617, 1.15707, 1.01812
Dipole moment mu (Debye): 3.7937
Isotropic polarizability alpha (Bohr^3): 59.73
HOMO energy (Hartree): -0.3219
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1064.8895
Zero-point vibrational energy (Hartree): 0.083101
Internal energy at 0 K (Hartree): -377.516597
Internal energy at 298.15 K (Hartree): -377.509108
Enthalpy at 298.15 K (Hartree): -377.508164
Free energy at 298.15 K (Hartree): -377.549334
Heat capacity at 298.15 K (cal/mol K): 25.568
Atomization energy at 0 K (kcal/mol): -1285.981804096
Atomization energy at 298.15 K (kcal/mol): -1291.9481596681
Atomization enthalpy at 298.15 K (kcal/mol): -1298.46672316
Atomization free energy at 298.15 K (kcal/mol): -1205.893457935