Molecule SMILES: N#CC12CCCCC1O2
Rotational constants A, B, C (GHz): 3.26085, 1.31279, 1.08537
Dipole moment mu (Debye): 4.5179
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1133.3999
Zero-point vibrational energy (Hartree): 0.149495
Internal energy at 0 K (Hartree): -401.966365
Internal energy at 298.15 K (Hartree): -401.95859
Enthalpy at 298.15 K (Hartree): -401.957646
Free energy at 298.15 K (Hartree): -401.998602
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1812.286152576
Atomization energy at 298.15 K (kcal/mol): -1823.4056120561
Atomization enthalpy at 298.15 K (kcal/mol): -1833.481524069
Atomization free energy at 298.15 K (kcal/mol): -1689.637635999