Molecule SMILES: O=CNCCC1CCO1
Rotational constants A, B, C (GHz): 4.92924, 0.66942, 0.62696
Dipole moment mu (Debye): 3.0926
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1773.9949
Zero-point vibrational energy (Hartree): 0.170889
Internal energy at 0 K (Hartree): -440.292413
Internal energy at 298.15 K (Hartree): -440.282734
Enthalpy at 298.15 K (Hartree): -440.28179
Free energy at 298.15 K (Hartree): -440.329199
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1879.8657343311
Atomization energy at 298.15 K (kcal/mol): -1891.566894654
Atomization enthalpy at 298.15 K (kcal/mol): -1902.828798677
Atomization free energy at 298.15 K (kcal/mol): -1746.4447707511