Molecule SMILES: CC1(COC=N1)C1CC1
Rotational constants A, B, C (GHz): 2.71352, 1.41649, 1.24793
Dipole moment mu (Debye): 1.3451
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1108.4937
Zero-point vibrational energy (Hartree): 0.171689
Internal energy at 0 K (Hartree): -403.15383
Internal energy at 298.15 K (Hartree): -403.145311
Enthalpy at 298.15 K (Hartree): -403.144367
Free energy at 298.15 K (Hartree): -403.187306
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1929.5795073471
Atomization energy at 298.15 K (kcal/mol): -1942.009205619
Atomization enthalpy at 298.15 K (kcal/mol): -1953.271109642
Atomization free energy at 298.15 K (kcal/mol): -1794.337512649