Molecule SMILES: N#CCC12CC1CC2
Rotational constants A, B, C (GHz): 4.8899, 1.31215, 1.21792
Dipole moment mu (Debye): 4.0854
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1019.7551
Zero-point vibrational energy (Hartree): 0.14315
Internal energy at 0 K (Hartree): -326.716165
Internal energy at 298.15 K (Hartree): -326.708746
Enthalpy at 298.15 K (Hartree): -326.707802
Free energy at 298.15 K (Hartree): -326.748248
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1695.807304487
Atomization energy at 298.15 K (kcal/mol): -1706.2616044271
Atomization enthalpy at 298.15 K (kcal/mol): -1715.745147944
Atomization free energy at 298.15 K (kcal/mol): -1582.445293601