Molecule SMILES: OC1CN2C3CC2C13O
Rotational constants A, B, C (GHz): 2.73245, 1.91242, 1.38398
Dipole moment mu (Debye): 2.3899
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 948.2888
Zero-point vibrational energy (Hartree): 0.148774
Internal energy at 0 K (Hartree): -439.018857
Internal energy at 298.15 K (Hartree): -439.011469
Enthalpy at 298.15 K (Hartree): -439.010524
Free energy at 298.15 K (Hartree): -439.050234
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1708.5495022411
Atomization energy at 298.15 K (kcal/mol): -1719.911180195
Atomization enthalpy at 298.15 K (kcal/mol): -1729.986464699
Atomization free energy at 298.15 K (kcal/mol): -1585.105304252