Molecule SMILES: CC1(O)C=CCN2CC12
Rotational constants A, B, C (GHz): 2.5315, 1.62843, 1.36253
Dipole moment mu (Debye): 2.4463
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1047.3062
Zero-point vibrational energy (Hartree): 0.170888
Internal energy at 0 K (Hartree): -403.127452
Internal energy at 298.15 K (Hartree): -403.118927
Enthalpy at 298.15 K (Hartree): -403.117983
Free energy at 298.15 K (Hartree): -403.16009
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1913.0270749451
Atomization energy at 298.15 K (kcal/mol): -1925.453008163
Atomization enthalpy at 298.15 K (kcal/mol): -1936.714912186
Atomization free energy at 298.15 K (kcal/mol): -1777.2592277051