Molecule SMILES: CC1OC(=N)CC11CC1
Rotational constants A, B, C (GHz): 2.56159, 1.47196, 1.11785
Dipole moment mu (Debye): 3.2623
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1156.296
Zero-point vibrational energy (Hartree): 0.171555
Internal energy at 0 K (Hartree): -403.165989
Internal energy at 298.15 K (Hartree): -403.157544
Enthalpy at 298.15 K (Hartree): -403.156599
Free energy at 298.15 K (Hartree): -403.198994
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -1937.209389278
Atomization energy at 298.15 K (kcal/mol): -1949.685523216
Atomization enthalpy at 298.15 K (kcal/mol): -1960.94679973
Atomization free energy at 298.15 K (kcal/mol): -1801.671837841