Molecule SMILES: C1CC(C1)N=C(C#N)N
Rotational constants A, B, C (GHz): 4.4964, 0.83327, 0.75383
Dipole moment mu (Debye): 4.9818
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1500.205
Zero-point vibrational energy (Hartree): 0.147676
Internal energy at 0 K (Hartree): -398.130285
Internal energy at 298.15 K (Hartree): -398.121138
Enthalpy at 298.15 K (Hartree): -398.120194
Free energy at 298.15 K (Hartree): -398.164977
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1754.272318017
Atomization energy at 298.15 K (kcal/mol): -1764.53020764
Atomization enthalpy at 298.15 K (kcal/mol): -1774.606119653
Atomization free energy at 298.15 K (kcal/mol): -1632.804145869