Molecule SMILES: CC1(COC1=N)C1CC1
Rotational constants A, B, C (GHz): 2.2487, 1.49205, 1.36879
Dipole moment mu (Debye): 2.3251
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1095.0613
Zero-point vibrational energy (Hartree): 0.170884
Internal energy at 0 K (Hartree): -403.138371
Internal energy at 298.15 K (Hartree): -403.129517
Enthalpy at 298.15 K (Hartree): -403.128573
Free energy at 298.15 K (Hartree): -403.171873
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -1919.8788457161
Atomization energy at 298.15 K (kcal/mol): -1932.098328473
Atomization enthalpy at 298.15 K (kcal/mol): -1943.360232496
Atomization free energy at 298.15 K (kcal/mol): -1784.653166252