Molecule SMILES: COCCN=C(C#N)N
Rotational constants A, B, C (GHz): 5.19289, 0.62949, 0.59489
Dipole moment mu (Debye): 4.1067
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1834.9286
Zero-point vibrational energy (Hartree): 0.14596
Internal energy at 0 K (Hartree): -435.257929
Internal energy at 298.15 K (Hartree): -435.247515
Enthalpy at 298.15 K (Hartree): -435.246571
Free energy at 298.15 K (Hartree): -435.29491
Heat capacity at 298.15 K (cal/mol K): 35.661
Atomization energy at 0 K (kcal/mol): -1697.69422405
Atomization energy at 298.15 K (kcal/mol): -1707.1564322611
Atomization enthalpy at 298.15 K (kcal/mol): -1717.232344274
Atomization free energy at 298.15 K (kcal/mol): -1577.406396331