Molecule SMILES: N#CC1OC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.95097, 0.99629, 0.8967
Dipole moment mu (Debye): 3.2597
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.3025
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1211.5256
Zero-point vibrational energy (Hartree): 0.089445
Internal energy at 0 K (Hartree): -415.618315
Internal energy at 298.15 K (Hartree): -415.610578
Enthalpy at 298.15 K (Hartree): -415.609634
Free energy at 298.15 K (Hartree): -415.651547
Heat capacity at 298.15 K (cal/mol K): 27.323
Atomization energy at 0 K (kcal/mol): -1445.96271361
Atomization energy at 298.15 K (kcal/mol): -1452.662627203
Atomization enthalpy at 298.15 K (kcal/mol): -1459.773559191
Atomization free energy at 298.15 K (kcal/mol): -1357.057865999