Molecule SMILES: O=CNCC1CCOC1
Rotational constants A, B, C (GHz): 3.98691, 0.8739, 0.80932
Dipole moment mu (Debye): 2.102
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1448.6574
Zero-point vibrational energy (Hartree): 0.172535
Internal energy at 0 K (Hartree): -440.314746
Internal energy at 298.15 K (Hartree): -440.305647
Enthalpy at 298.15 K (Hartree): -440.304702
Free energy at 298.15 K (Hartree): -440.350192
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1893.8798928281
Atomization energy at 298.15 K (kcal/mol): -1905.945008371
Atomization enthalpy at 298.15 K (kcal/mol): -1917.206284885
Atomization free energy at 298.15 K (kcal/mol): -1759.618067188