Molecule SMILES: O=CC1OC11CN2CC12
Rotational constants A, B, C (GHz): 3.75116, 1.06925, 1.00889
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1192.9274
Zero-point vibrational energy (Hartree): 0.122852
Internal energy at 0 K (Hartree): -437.814561
Internal energy at 298.15 K (Hartree): -437.806857
Enthalpy at 298.15 K (Hartree): -437.805913
Free energy at 298.15 K (Hartree): -437.847206
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1580.6945434911
Atomization energy at 298.15 K (kcal/mol): -1590.080823113
Atomization enthalpy at 298.15 K (kcal/mol): -1598.970743116
Atomization free energy at 298.15 K (kcal/mol): -1471.4169886861