Molecule SMILES: N#CC12CCC1CCC2
Rotational constants A, B, C (GHz): 2.20298, 1.6933, 1.25868
Dipole moment mu (Debye): 4.1881
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1087.5463
Zero-point vibrational energy (Hartree): 0.173821
Internal energy at 0 K (Hartree): -366.039334
Internal energy at 298.15 K (Hartree): -366.031414
Enthalpy at 298.15 K (Hartree): -366.03047
Free energy at 298.15 K (Hartree): -366.071848
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1994.408089646
Atomization energy at 298.15 K (kcal/mol): -2007.214293318
Atomization enthalpy at 298.15 K (kcal/mol): -2018.476197341
Atomization free energy at 298.15 K (kcal/mol): -1858.818454962