Molecule SMILES: NCC1(NCC=C1)C#N
Rotational constants A, B, C (GHz): 2.26705, 1.48167, 1.19836
Dipole moment mu (Debye): 4.3936
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1119.353
Zero-point vibrational energy (Hartree): 0.149236
Internal energy at 0 K (Hartree): -398.129399
Internal energy at 298.15 K (Hartree): -398.120552
Enthalpy at 298.15 K (Hartree): -398.119608
Free energy at 298.15 K (Hartree): -398.163004
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1753.716345043
Atomization energy at 298.15 K (kcal/mol): -1764.162487366
Atomization enthalpy at 298.15 K (kcal/mol): -1774.238399379
Atomization free energy at 298.15 K (kcal/mol): -1631.566070612