Molecule SMILES: N=C(C#N)N1C2CCC12
Rotational constants A, B, C (GHz): 3.51517, 1.18648, 0.93915
Dipole moment mu (Debye): 5.7605
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1211.3128
Zero-point vibrational energy (Hartree): 0.124717
Internal energy at 0 K (Hartree): -396.888308
Internal energy at 298.15 K (Hartree): -396.880361
Enthalpy at 298.15 K (Hartree): -396.879417
Free energy at 298.15 K (Hartree): -396.92135
Heat capacity at 298.15 K (cal/mol K): 29.44
Atomization energy at 0 K (kcal/mol): -1602.772192638
Atomization energy at 298.15 K (kcal/mol): -1612.005987573
Atomization enthalpy at 298.15 K (kcal/mol): -1620.895907576
Atomization free energy at 298.15 K (kcal/mol): -1493.639592412