Molecule SMILES: CCOCC1CC2NC12
Rotational constants A, B, C (GHz): 4.88695, 0.72131, 0.69051
Dipole moment mu (Debye): 1.4402
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1726.1092
Zero-point vibrational energy (Hartree): 0.193882
Internal energy at 0 K (Hartree): -404.293543
Internal energy at 298.15 K (Hartree): -404.284069
Enthalpy at 298.15 K (Hartree): -404.283125
Free energy at 298.15 K (Hartree): -404.328889
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -2016.9080523501
Atomization energy at 298.15 K (kcal/mol): -2030.515585015
Atomization enthalpy at 298.15 K (kcal/mol): -2042.963481048
Atomization free energy at 298.15 K (kcal/mol): -1869.46853771