Molecule SMILES: N#CC12CCC(CO1)O2
Rotational constants A, B, C (GHz): 3.36306, 1.51527, 1.34223
Dipole moment mu (Debye): 5.369
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 970.701
Zero-point vibrational energy (Hartree): 0.12644
Internal energy at 0 K (Hartree): -437.900141
Internal energy at 298.15 K (Hartree): -437.893172
Enthalpy at 298.15 K (Hartree): -437.892227
Free energy at 298.15 K (Hartree): -437.931498
Heat capacity at 298.15 K (cal/mol K): 27.318
Atomization energy at 0 K (kcal/mol): -1634.3967637111
Atomization energy at 298.15 K (kcal/mol): -1644.2442624481
Atomization enthalpy at 298.15 K (kcal/mol): -1653.133554942
Atomization free energy at 298.15 K (kcal/mol): -1524.310977314