Molecule SMILES: N#CC12CCC(CC1)O2
Rotational constants A, B, C (GHz): 3.2043, 1.4662, 1.29367
Dipole moment mu (Debye): 4.9106
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1024.3153
Zero-point vibrational energy (Hartree): 0.150808
Internal energy at 0 K (Hartree): -401.98129
Internal energy at 298.15 K (Hartree): -401.974039
Enthalpy at 298.15 K (Hartree): -401.973095
Free energy at 298.15 K (Hartree): -402.012927
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1821.651724401
Atomization energy at 298.15 K (kcal/mol): -1833.0999985971
Atomization enthalpy at 298.15 K (kcal/mol): -1843.17591061
Atomization free energy at 298.15 K (kcal/mol): -1698.626702424