Molecule SMILES: OCC1C2CC3CN1C23
Rotational constants A, B, C (GHz): 3.21375, 1.41686, 1.28781
Dipole moment mu (Debye): 2.6074
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1057.4342
Zero-point vibrational energy (Hartree): 0.173222
Internal energy at 0 K (Hartree): -403.074476
Internal energy at 298.15 K (Hartree): -403.066929
Enthalpy at 298.15 K (Hartree): -403.065984
Free energy at 298.15 K (Hartree): -403.106544
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1879.7841581611
Atomization energy at 298.15 K (kcal/mol): -1892.8237951811
Atomization enthalpy at 298.15 K (kcal/mol): -1904.085071695
Atomization free energy at 298.15 K (kcal/mol): -1743.6586307911