Molecule SMILES: N#CC1CC1C1CCC1
Rotational constants A, B, C (GHz): 2.89355, 1.07542, 0.88283
Dipole moment mu (Debye): 4.0994
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1361.2127
Zero-point vibrational energy (Hartree): 0.171933
Internal energy at 0 K (Hartree): -366.008572
Internal energy at 298.15 K (Hartree): -365.999879
Enthalpy at 298.15 K (Hartree): -365.998935
Free energy at 298.15 K (Hartree): -366.042907
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1975.104657788
Atomization energy at 298.15 K (kcal/mol): -1987.4257970031
Atomization enthalpy at 298.15 K (kcal/mol): -1998.687701026
Atomization free energy at 298.15 K (kcal/mol): -1840.657716993