Molecule SMILES: O=C1CC23CCC2CN13
Rotational constants A, B, C (GHz): 3.76919, 1.45941, 1.20991
Dipole moment mu (Debye): 3.8435
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1035.8251
Zero-point vibrational energy (Hartree): 0.148933
Internal energy at 0 K (Hartree): -401.925481
Internal energy at 298.15 K (Hartree): -401.918252
Enthalpy at 298.15 K (Hartree): -401.917308
Free energy at 298.15 K (Hartree): -401.957149
Heat capacity at 298.15 K (cal/mol K): 28.766
Atomization energy at 0 K (kcal/mol): -1786.6310746201
Atomization energy at 298.15 K (kcal/mol): -1798.0931540141
Atomization enthalpy at 298.15 K (kcal/mol): -1808.169066027
Atomization free energy at 298.15 K (kcal/mol): -1663.625505422