Molecule SMILES: CC(C)N=C(C#N)N
Rotational constants A, B, C (GHz): 4.03563, 1.13415, 1.01019
Dipole moment mu (Debye): 4.9401
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1197.1084
Zero-point vibrational energy (Hartree): 0.140575
Internal energy at 0 K (Hartree): -360.063097
Internal energy at 298.15 K (Hartree): -360.053808
Enthalpy at 298.15 K (Hartree): -360.052864
Free energy at 298.15 K (Hartree): -360.097006
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1615.9592942731
Atomization energy at 298.15 K (kcal/mol): -1625.238897365
Atomization enthalpy at 298.15 K (kcal/mol): -1634.722440882
Atomization free energy at 298.15 K (kcal/mol): -1503.126900983