Molecule SMILES: NC(C#N)C1C2CCC12
Rotational constants A, B, C (GHz): 2.87979, 1.19086, 1.00887
Dipole moment mu (Debye): 4.9068
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1229.7911
Zero-point vibrational energy (Hartree): 0.160709
Internal energy at 0 K (Hartree): -382.040845
Internal energy at 298.15 K (Hartree): -382.032186
Enthalpy at 298.15 K (Hartree): -382.031242
Free energy at 298.15 K (Hartree): -382.074599
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1846.752084401
Atomization energy at 298.15 K (kcal/mol): -1858.2053786691
Atomization enthalpy at 298.15 K (kcal/mol): -1868.874286687
Atomization free energy at 298.15 K (kcal/mol): -1718.317934844