Molecule SMILES: CC1(CN1)C1(O)COC1
Rotational constants A, B, C (GHz): 2.51904, 1.42388, 1.2585
Dipole moment mu (Debye): 2.0841
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1108.4487
Zero-point vibrational energy (Hartree): 0.169573
Internal energy at 0 K (Hartree): -440.231147
Internal energy at 298.15 K (Hartree): -440.221881
Enthalpy at 298.15 K (Hartree): -440.220937
Free energy at 298.15 K (Hartree): -440.265355
Heat capacity at 298.15 K (cal/mol K): 34.809
Atomization energy at 0 K (kcal/mol): -1841.4207679371
Atomization energy at 298.15 K (kcal/mol): -1853.381089477
Atomization enthalpy at 298.15 K (kcal/mol): -1864.6429935
Atomization free energy at 298.15 K (kcal/mol): -1706.382086155