Molecule SMILES: CC1OC(=N)C2CC12
Rotational constants A, B, C (GHz): 3.47465, 2.05247, 1.48239
Dipole moment mu (Debye): 3.3392
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 874.0417
Zero-point vibrational energy (Hartree): 0.14377
Internal energy at 0 K (Hartree): -363.879313
Internal energy at 298.15 K (Hartree): -363.872278
Enthalpy at 298.15 K (Hartree): -363.871334
Free energy at 298.15 K (Hartree): -363.91036
Heat capacity at 298.15 K (cal/mol K): 27.451
Atomization energy at 0 K (kcal/mol): -1661.5082900561
Atomization energy at 298.15 K (kcal/mol): -1672.202925943
Atomization enthalpy at 298.15 K (kcal/mol): -1681.68646946
Atomization free energy at 298.15 K (kcal/mol): -1547.240156174