Molecule SMILES: N#CC#CC1C2CCC12
Rotational constants A, B, C (GHz): 4.4372, 0.82619, 0.78041
Dipole moment mu (Debye): 5.7998
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1448.6851
Zero-point vibrational energy (Hartree): 0.125349
Internal energy at 0 K (Hartree): -363.573285
Internal energy at 298.15 K (Hartree): -363.565401
Enthalpy at 298.15 K (Hartree): -363.564457
Free energy at 298.15 K (Hartree): -363.606382
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1702.643387533
Atomization energy at 298.15 K (kcal/mol): -1711.9179705531
Atomization enthalpy at 298.15 K (kcal/mol): -1720.807890556
Atomization free energy at 298.15 K (kcal/mol): -1594.16151414