Molecule SMILES: CCC1(O)C2CN2C1C
Rotational constants A, B, C (GHz): 2.29067, 1.36749, 1.27681
Dipole moment mu (Debye): 2.5072
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1176.9181
Zero-point vibrational energy (Hartree): 0.192701
Internal energy at 0 K (Hartree): -404.305095
Internal energy at 298.15 K (Hartree): -404.295499
Enthalpy at 298.15 K (Hartree): -404.294554
Free energy at 298.15 K (Hartree): -404.33881
Heat capacity at 298.15 K (cal/mol K): 37.093
Atomization energy at 0 K (kcal/mol): -2024.1570363181
Atomization energy at 298.15 K (kcal/mol): -2037.688012885
Atomization enthalpy at 298.15 K (kcal/mol): -2050.135281409
Atomization free energy at 298.15 K (kcal/mol): -1875.6940544991