Molecule SMILES: N#CCC1=CCN2CC12
Rotational constants A, B, C (GHz): 3.68179, 1.0719, 0.9625
Dipole moment mu (Debye): 4.4116
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1237.9475
Zero-point vibrational energy (Hartree): 0.137351
Internal energy at 0 K (Hartree): -380.863823
Internal energy at 298.15 K (Hartree): -380.856047
Enthalpy at 298.15 K (Hartree): -380.855103
Free energy at 298.15 K (Hartree): -380.896834
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1736.0118061171
Atomization energy at 298.15 K (kcal/mol): -1746.242085344
Atomization enthalpy at 298.15 K (kcal/mol): -1755.725001352
Atomization free energy at 298.15 K (kcal/mol): -1620.4823791451