Molecule SMILES: CCOC1CCNC1=O
Rotational constants A, B, C (GHz): 2.69712, 1.15548, 0.9379
Dipole moment mu (Debye): 2.8062
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1333.0604
Zero-point vibrational energy (Hartree): 0.17164
Internal energy at 0 K (Hartree): -440.327204
Internal energy at 298.15 K (Hartree): -440.317933
Enthalpy at 298.15 K (Hartree): -440.316989
Free energy at 298.15 K (Hartree): -440.362035
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1901.6973999501
Atomization energy at 298.15 K (kcal/mol): -1913.6545839451
Atomization enthalpy at 298.15 K (kcal/mol): -1924.916487968
Atomization free energy at 298.15 K (kcal/mol): -1767.0496562751