Molecule SMILES: O=CCC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.4601, 1.01517, 0.93424
Dipole moment mu (Debye): 3.0933
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1308.0824
Zero-point vibrational energy (Hartree): 0.171664
Internal energy at 0 K (Hartree): -403.136176
Internal energy at 298.15 K (Hartree): -403.127707
Enthalpy at 298.15 K (Hartree): -403.126763
Free energy at 298.15 K (Hartree): -403.170316
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1918.501463461
Atomization energy at 298.15 K (kcal/mol): -1930.962537183
Atomization enthalpy at 298.15 K (kcal/mol): -1942.224441206
Atomization free energy at 298.15 K (kcal/mol): -1783.676134739