Molecule SMILES: CC1=CCOCC2NC12
Rotational constants A, B, C (GHz): 2.42003, 1.66097, 1.0918
Dipole moment mu (Debye): 2.496
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1149.3838
Zero-point vibrational energy (Hartree): 0.172579
Internal energy at 0 K (Hartree): -403.120496
Internal energy at 298.15 K (Hartree): -403.112245
Enthalpy at 298.15 K (Hartree): -403.111301
Free energy at 298.15 K (Hartree): -403.153416
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1908.6621223411
Atomization energy at 298.15 K (kcal/mol): -1921.259993025
Atomization enthalpy at 298.15 K (kcal/mol): -1932.521897048
Atomization free energy at 298.15 K (kcal/mol): -1773.071232639