Molecule SMILES: N#CC1C2C3CN=C1N23
Rotational constants A, B, C (GHz): 3.64639, 1.54418, 1.33354
Dipole moment mu (Debye): 4.0157
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 933.0887
Zero-point vibrational energy (Hartree): 0.102318
Internal energy at 0 K (Hartree): -395.629999
Internal energy at 298.15 K (Hartree): -395.623484
Enthalpy at 298.15 K (Hartree): -395.62254
Free energy at 298.15 K (Hartree): -395.66099
Heat capacity at 298.15 K (cal/mol K): 25.302
Atomization energy at 0 K (kcal/mol): -1441.023590271
Atomization energy at 298.15 K (kcal/mol): -1449.3788726061
Atomization enthalpy at 298.15 K (kcal/mol): -1457.082800599
Atomization free energy at 298.15 K (kcal/mol): -1343.9749308581