Molecule SMILES: C1C(CN1)(C#N)N
Rotational constants A, B, C (GHz): 4.55384, 2.1654, 1.9082
Dipole moment mu (Debye): 1.852
Isotropic polarizability alpha (Bohr^3): 57.83
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 704.8508
Zero-point vibrational energy (Hartree): 0.115081
Internal energy at 0 K (Hartree): -320.732586
Internal energy at 298.15 K (Hartree): -320.725691
Enthalpy at 298.15 K (Hartree): -320.724747
Free energy at 298.15 K (Hartree): -320.763267
Heat capacity at 298.15 K (cal/mol K): 25.123
Atomization energy at 0 K (kcal/mol): -1312.751338036
Atomization energy at 298.15 K (kcal/mol): -1320.866911933
Atomization enthalpy at 298.15 K (kcal/mol): -1328.572094944
Atomization free energy at 298.15 K (kcal/mol): -1220.391425871