Molecule SMILES: C1C2CC11OCC3C1N23
Rotational constants A, B, C (GHz): 3.11396, 2.09845, 1.72573
Dipole moment mu (Debye): 0.5285
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 841.3126
Zero-point vibrational energy (Hartree): 0.149044
Internal energy at 0 K (Hartree): -401.780911
Internal energy at 298.15 K (Hartree): -401.774634
Enthalpy at 298.15 K (Hartree): -401.773689
Free energy at 298.15 K (Hartree): -401.811005
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1695.9120984901
Atomization energy at 298.15 K (kcal/mol): -1707.971566452
Atomization enthalpy at 298.15 K (kcal/mol): -1718.046850956
Atomization free energy at 298.15 K (kcal/mol): -1571.9188301261