Molecule SMILES: C1NC1C1=CCOCC1
Rotational constants A, B, C (GHz): 3.94803, 1.0253, 0.88985
Dipole moment mu (Debye): 2.4415
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1338.6635
Zero-point vibrational energy (Hartree): 0.173023
Internal energy at 0 K (Hartree): -403.124937
Internal energy at 298.15 K (Hartree): -403.116775
Enthalpy at 298.15 K (Hartree): -403.115831
Free energy at 298.15 K (Hartree): -403.158041
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1911.44888981
Atomization energy at 298.15 K (kcal/mol): -1924.1026087951
Atomization enthalpy at 298.15 K (kcal/mol): -1935.364512818
Atomization free energy at 298.15 K (kcal/mol): -1775.9734617641