Molecule SMILES: C1OC2C3C4CC2C1N34
Rotational constants A, B, C (GHz): 3.4216, 1.92514, 1.90035
Dipole moment mu (Debye): 1.9384
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 822.189
Zero-point vibrational energy (Hartree): 0.152933
Internal energy at 0 K (Hartree): -401.944215
Internal energy at 298.15 K (Hartree): -401.938591
Enthalpy at 298.15 K (Hartree): -401.937647
Free energy at 298.15 K (Hartree): -401.973852
Heat capacity at 298.15 K (cal/mol K): 24.746
Atomization energy at 0 K (kcal/mol): -1798.3868282261
Atomization energy at 298.15 K (kcal/mol): -1810.8560595651
Atomization enthalpy at 298.15 K (kcal/mol): -1820.931971578
Atomization free energy at 298.15 K (kcal/mol): -1674.1067882491