Molecule SMILES: CCC1N2CC1(O)C2
Rotational constants A, B, C (GHz): 3.55573, 1.58617, 1.34942
Dipole moment mu (Debye): 1.5352
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 996.2395
Zero-point vibrational energy (Hartree): 0.16561
Internal energy at 0 K (Hartree): -364.987751
Internal energy at 298.15 K (Hartree): -364.979786
Enthalpy at 298.15 K (Hartree): -364.978842
Free energy at 298.15 K (Hartree): -365.020064
Heat capacity at 298.15 K (cal/mol K): 30.548
Atomization energy at 0 K (kcal/mol): -1729.211491084
Atomization energy at 298.15 K (kcal/mol): -1741.099649089
Atomization enthalpy at 298.15 K (kcal/mol): -1751.769184616
Atomization free energy at 298.15 K (kcal/mol): -1602.366821824