Molecule SMILES: CCC1(O)CN2CC12C
Rotational constants A, B, C (GHz): 2.6024, 1.32232, 1.18352
Dipole moment mu (Debye): 2.3852
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1200.1508
Zero-point vibrational energy (Hartree): 0.192333
Internal energy at 0 K (Hartree): -404.310646
Internal energy at 298.15 K (Hartree): -404.300864
Enthalpy at 298.15 K (Hartree): -404.29992
Free energy at 298.15 K (Hartree): -404.344657
Heat capacity at 298.15 K (cal/mol K): 37.468
Atomization energy at 0 K (kcal/mol): -2027.6403387771
Atomization energy at 298.15 K (kcal/mol): -2041.05459867
Atomization enthalpy at 298.15 K (kcal/mol): -2053.502494703
Atomization free energy at 298.15 K (kcal/mol): -1879.363099622