Molecule SMILES: O=CC1C2CN1C1CC21
Rotational constants A, B, C (GHz): 3.94196, 1.3088, 1.26803
Dipole moment mu (Debye): 2.5279
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1039.4464
Zero-point vibrational energy (Hartree): 0.148978
Internal energy at 0 K (Hartree): -401.877434
Internal energy at 298.15 K (Hartree): -401.870374
Enthalpy at 298.15 K (Hartree): -401.86943
Free energy at 298.15 K (Hartree): -401.909208
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1756.481149697
Atomization energy at 298.15 K (kcal/mol): -1768.0492781121
Atomization enthalpy at 298.15 K (kcal/mol): -1778.125190125
Atomization free energy at 298.15 K (kcal/mol): -1633.542096453