Molecule SMILES: CC12C3OC11CCN2C31
Rotational constants A, B, C (GHz): 2.55686, 2.1185, 1.77146
Dipole moment mu (Debye): 1.2115
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 874.5563
Zero-point vibrational energy (Hartree): 0.148064
Internal energy at 0 K (Hartree): -401.818392
Internal energy at 298.15 K (Hartree): -401.811425
Enthalpy at 298.15 K (Hartree): -401.810481
Free energy at 298.15 K (Hartree): -401.849262
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1719.4317633191
Atomization energy at 298.15 K (kcal/mol): -1731.058250071
Atomization enthalpy at 298.15 K (kcal/mol): -1741.134162084
Atomization free energy at 298.15 K (kcal/mol): -1595.925441939