Molecule SMILES: O=CNCCC1CO1
Rotational constants A, B, C (GHz): 6.37873, 0.85269, 0.8051
Dipole moment mu (Debye): 2.569
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1382.0761
Zero-point vibrational energy (Hartree): 0.141661
Internal energy at 0 K (Hartree): -401.00024
Internal energy at 298.15 K (Hartree): -400.991601
Enthalpy at 298.15 K (Hartree): -400.990657
Free energy at 298.15 K (Hartree): -401.035012
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1600.7152181361
Atomization energy at 298.15 K (kcal/mol): -1610.4027020781
Atomization enthalpy at 298.15 K (kcal/mol): -1619.886245595
Atomization free energy at 298.15 K (kcal/mol): -1488.528531607