Molecule SMILES: C1N2CC11COC3C2C13
Rotational constants A, B, C (GHz): 3.27906, 2.04235, 1.73325
Dipole moment mu (Debye): 1.9627
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 835.3978
Zero-point vibrational energy (Hartree): 0.150115
Internal energy at 0 K (Hartree): -401.780235
Internal energy at 298.15 K (Hartree): -401.774235
Enthalpy at 298.15 K (Hartree): -401.773291
Free energy at 298.15 K (Hartree): -401.810043
Heat capacity at 298.15 K (cal/mol K): 26.785
Atomization energy at 0 K (kcal/mol): -1695.487902406
Atomization energy at 298.15 K (kcal/mol): -1707.721190361
Atomization enthalpy at 298.15 K (kcal/mol): -1717.797102374
Atomization free energy at 298.15 K (kcal/mol): -1571.315166468