Molecule SMILES: CC1OC2C1N1CC21C
Rotational constants A, B, C (GHz): 4.05012, 1.23208, 1.15741
Dipole moment mu (Debye): 0.4879
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1157.5981
Zero-point vibrational energy (Hartree): 0.170374
Internal energy at 0 K (Hartree): -403.080252
Internal energy at 298.15 K (Hartree): -403.071961
Enthalpy at 298.15 K (Hartree): -403.071017
Free energy at 298.15 K (Hartree): -403.112611
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1883.408650145
Atomization energy at 298.15 K (kcal/mol): -1895.981420469
Atomization enthalpy at 298.15 K (kcal/mol): -1907.243324492
Atomization free energy at 298.15 K (kcal/mol): -1747.465727894