Molecule SMILES: CC1(O)CC2CC3C1N23
Rotational constants A, B, C (GHz): 2.9669, 1.53893, 1.5155
Dipole moment mu (Debye): 2.8884
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 994.473
Zero-point vibrational energy (Hartree): 0.172117
Internal energy at 0 K (Hartree): -403.118132
Internal energy at 298.15 K (Hartree): -403.110355
Enthalpy at 298.15 K (Hartree): -403.109411
Free energy at 298.15 K (Hartree): -403.149752
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1907.1786910651
Atomization energy at 298.15 K (kcal/mol): -1920.0740010151
Atomization enthalpy at 298.15 K (kcal/mol): -1931.335905038
Atomization free energy at 298.15 K (kcal/mol): -1770.772039663