Molecule SMILES: CCOC(=N)C1(C)CC1
Rotational constants A, B, C (GHz): 3.05554, 0.96371, 0.8627
Dipole moment mu (Debye): 1.2503
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1485.4948
Zero-point vibrational energy (Hartree): 0.192732
Internal energy at 0 K (Hartree): -404.353927
Internal energy at 298.15 K (Hartree): -404.343661
Enthalpy at 298.15 K (Hartree): -404.342717
Free energy at 298.15 K (Hartree): -404.389826
Heat capacity at 298.15 K (cal/mol K): 37.538
Atomization energy at 0 K (kcal/mol): -2054.799555806
Atomization energy at 298.15 K (kcal/mol): -2067.910101343
Atomization enthalpy at 298.15 K (kcal/mol): -2080.357997376
Atomization free energy at 298.15 K (kcal/mol): -1907.707053643