Molecule SMILES: OC12CC(C1)C1CN1C2
Rotational constants A, B, C (GHz): 3.07065, 1.63213, 1.38692
Dipole moment mu (Debye): 0.444
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 992.72
Zero-point vibrational energy (Hartree): 0.173256
Internal energy at 0 K (Hartree): -403.111242
Internal energy at 298.15 K (Hartree): -403.103972
Enthalpy at 298.15 K (Hartree): -403.103028
Free energy at 298.15 K (Hartree): -403.142252
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1902.8551540551
Atomization energy at 298.15 K (kcal/mol): -1916.068611068
Atomization enthalpy at 298.15 K (kcal/mol): -1927.330515091
Atomization free energy at 298.15 K (kcal/mol): -1766.0657221631