Molecule SMILES: CC1CC(=N)OCCO1
Rotational constants A, B, C (GHz): 2.28713, 1.53382, 0.99512
Dipole moment mu (Debye): 2.3298
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1213.6308
Zero-point vibrational energy (Hartree): 0.171891
Internal energy at 0 K (Hartree): -440.299624
Internal energy at 298.15 K (Hartree): -440.291021
Enthalpy at 298.15 K (Hartree): -440.290077
Free energy at 298.15 K (Hartree): -440.332934
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1884.39070173
Atomization energy at 298.15 K (kcal/mol): -1896.767061737
Atomization enthalpy at 298.15 K (kcal/mol): -1908.02896576
Atomization free energy at 298.15 K (kcal/mol): -1748.7885168661