Molecule SMILES: CCOC(=N)C1CC1C
Rotational constants A, B, C (GHz): 3.2972, 0.83156, 0.80971
Dipole moment mu (Debye): 1.4016
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1595.7097
Zero-point vibrational energy (Hartree): 0.192984
Internal energy at 0 K (Hartree): -404.354237
Internal energy at 298.15 K (Hartree): -404.343993
Enthalpy at 298.15 K (Hartree): -404.343048
Free energy at 298.15 K (Hartree): -404.390399
Heat capacity at 298.15 K (cal/mol K): 37.202
Atomization energy at 0 K (kcal/mol): -2054.994083596
Atomization energy at 298.15 K (kcal/mol): -2068.118434331
Atomization enthalpy at 298.15 K (kcal/mol): -2080.565702855
Atomization free energy at 298.15 K (kcal/mol): -1908.0666163