Molecule SMILES: CN1CC11C2C3OC2C13
Rotational constants A, B, C (GHz): 4.38115, 1.26098, 1.1506
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1094.2337
Zero-point vibrational energy (Hartree): 0.146825
Internal energy at 0 K (Hartree): -401.807914
Internal energy at 298.15 K (Hartree): -401.800558
Enthalpy at 298.15 K (Hartree): -401.799614
Free energy at 298.15 K (Hartree): -401.839554
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1712.856724017
Atomization energy at 298.15 K (kcal/mol): -1724.2391097681
Atomization enthalpy at 298.15 K (kcal/mol): -1734.315021781
Atomization free energy at 298.15 K (kcal/mol): -1589.8335845671