Molecule SMILES: OC1CC2C3CN3CC12
Rotational constants A, B, C (GHz): 2.66524, 1.66674, 1.5134
Dipole moment mu (Debye): 2.9407
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 981.933
Zero-point vibrational energy (Hartree): 0.173668
Internal energy at 0 K (Hartree): -403.110413
Internal energy at 298.15 K (Hartree): -403.103011
Enthalpy at 298.15 K (Hartree): -403.102067
Free energy at 298.15 K (Hartree): -403.141924
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1902.3349490941
Atomization energy at 298.15 K (kcal/mol): -1915.4655749191
Atomization enthalpy at 298.15 K (kcal/mol): -1926.727478942
Atomization free energy at 298.15 K (kcal/mol): -1765.8598992111