Molecule SMILES: OC1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.46511, 2.37749, 2.11068
Dipole moment mu (Debye): 2.396
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 730.4483
Zero-point vibrational energy (Hartree): 0.144583
Internal energy at 0 K (Hartree): -363.791858
Internal energy at 298.15 K (Hartree): -363.785627
Enthalpy at 298.15 K (Hartree): -363.784683
Free energy at 298.15 K (Hartree): -363.821845
Heat capacity at 298.15 K (cal/mol K): 25.426
Atomization energy at 0 K (kcal/mol): -1606.629490461
Atomization energy at 298.15 K (kcal/mol): -1617.828643584
Atomization enthalpy at 298.15 K (kcal/mol): -1627.312187101
Atomization free energy at 298.15 K (kcal/mol): -1491.696197039