Molecule SMILES: COCC(=NCC#N)N
Rotational constants A, B, C (GHz): 4.28924, 0.74679, 0.68467
Dipole moment mu (Debye): 4.0659
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1647.4322
Zero-point vibrational energy (Hartree): 0.146394
Internal energy at 0 K (Hartree): -435.270163
Internal energy at 298.15 K (Hartree): -435.260003
Enthalpy at 298.15 K (Hartree): -435.259059
Free energy at 298.15 K (Hartree): -435.306322
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -1705.371169156
Atomization energy at 298.15 K (kcal/mol): -1714.992764653
Atomization enthalpy at 298.15 K (kcal/mol): -1725.068676666
Atomization free energy at 298.15 K (kcal/mol): -1584.5675290391