Molecule SMILES: CC(=O)c1coc(n1)N
Rotational constants A, B, C (GHz): 4.132, 1.0898, 0.86757
Dipole moment mu (Debye): 4.2183
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1262.7838
Zero-point vibrational energy (Hartree): 0.112497
Internal energy at 0 K (Hartree): -454.005469
Internal energy at 298.15 K (Hartree): -453.997034
Enthalpy at 298.15 K (Hartree): -453.99609
Free energy at 298.15 K (Hartree): -454.038887
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1551.8868603191
Atomization energy at 298.15 K (kcal/mol): -1559.925250609
Atomization enthalpy at 298.15 K (kcal/mol): -1568.222174607
Atomization free energy at 298.15 K (kcal/mol): -1449.471743938