Molecule SMILES: CC1OC(=N)C1CCO
Rotational constants A, B, C (GHz): 2.46231, 1.03907, 0.79537
Dipole moment mu (Debye): 2.5019
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1456.5581
Zero-point vibrational energy (Hartree): 0.170106
Internal energy at 0 K (Hartree): -440.285911
Internal energy at 298.15 K (Hartree): -440.276162
Enthalpy at 298.15 K (Hartree): -440.275218
Free energy at 298.15 K (Hartree): -440.32111
Heat capacity at 298.15 K (cal/mol K): 35.205
Atomization energy at 0 K (kcal/mol): -1875.785670813
Atomization energy at 298.15 K (kcal/mol): -1887.442905506
Atomization enthalpy at 298.15 K (kcal/mol): -1898.704809529
Atomization free energy at 298.15 K (kcal/mol): -1741.36885045