Molecule SMILES: OC1CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.51597, 2.30324, 2.08072
Dipole moment mu (Debye): 3.074
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 738.7105
Zero-point vibrational energy (Hartree): 0.144922
Internal energy at 0 K (Hartree): -363.815794
Internal energy at 298.15 K (Hartree): -363.809552
Enthalpy at 298.15 K (Hartree): -363.808608
Free energy at 298.15 K (Hartree): -363.845774
Heat capacity at 298.15 K (cal/mol K): 25.608
Atomization energy at 0 K (kcal/mol): -1621.649545885
Atomization energy at 298.15 K (kcal/mol): -1632.8417964091
Atomization enthalpy at 298.15 K (kcal/mol): -1642.325339926
Atomization free energy at 298.15 K (kcal/mol): -1506.7118599001