Molecule SMILES: OC12C=CCC1N1CC21
Rotational constants A, B, C (GHz): 2.30631, 2.11421, 1.54183
Dipole moment mu (Debye): 0.7454
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 925.5914
Zero-point vibrational energy (Hartree): 0.148944
Internal energy at 0 K (Hartree): -401.901891
Internal energy at 298.15 K (Hartree): -401.894751
Enthalpy at 298.15 K (Hartree): -401.893807
Free energy at 298.15 K (Hartree): -401.932881
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1771.82813731
Atomization energy at 298.15 K (kcal/mol): -1783.3460650051
Atomization enthalpy at 298.15 K (kcal/mol): -1793.421977018
Atomization free energy at 298.15 K (kcal/mol): -1648.39711701