Molecule SMILES: N#CCN1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.66976, 0.99537, 0.93392
Dipole moment mu (Debye): 5.1203
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1253.7496
Zero-point vibrational energy (Hartree): 0.136109
Internal energy at 0 K (Hartree): -380.773524
Internal energy at 298.15 K (Hartree): -380.765841
Enthalpy at 298.15 K (Hartree): -380.764896
Free energy at 298.15 K (Hartree): -380.806206
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1679.348370926
Atomization energy at 298.15 K (kcal/mol): -1689.6370084901
Atomization enthalpy at 298.15 K (kcal/mol): -1699.119296989
Atomization free energy at 298.15 K (kcal/mol): -1563.612493493