Molecule SMILES: C1C2N1C13CCC21OC3
Rotational constants A, B, C (GHz): 2.7028, 2.07168, 1.73802
Dipole moment mu (Debye): 1.9371
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 869.816
Zero-point vibrational energy (Hartree): 0.148822
Internal energy at 0 K (Hartree): -401.82272
Internal energy at 298.15 K (Hartree): -401.816031
Enthalpy at 298.15 K (Hartree): -401.815087
Free energy at 298.15 K (Hartree): -401.85322
Heat capacity at 298.15 K (cal/mol K): 28.267
Atomization energy at 0 K (kcal/mol): -1722.147622271
Atomization energy at 298.15 K (kcal/mol): -1733.9485565251
Atomization enthalpy at 298.15 K (kcal/mol): -1744.024468538
Atomization free energy at 298.15 K (kcal/mol): -1598.4091225611