Molecule SMILES: CCC1OC(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.12075, 1.13103, 0.89062
Dipole moment mu (Debye): 1.9666
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1360.1381
Zero-point vibrational energy (Hartree): 0.170214
Internal energy at 0 K (Hartree): -440.31951
Internal energy at 298.15 K (Hartree): -440.31015
Enthalpy at 298.15 K (Hartree): -440.309206
Free energy at 298.15 K (Hartree): -440.354053
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1896.8693457041
Atomization energy at 298.15 K (kcal/mol): -1908.7706813981
Atomization enthalpy at 298.15 K (kcal/mol): -1920.032585421
Atomization free energy at 298.15 K (kcal/mol): -1762.0408794371