Molecule SMILES: c1nnnn1CCCO
Rotational constants A, B, C (GHz): 5.69397, 0.67771, 0.657
Dipole moment mu (Debye): 4.6803
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1665.7945
Zero-point vibrational energy (Hartree): 0.136756
Internal energy at 0 K (Hartree): -451.298833
Internal energy at 298.15 K (Hartree): -451.29009
Enthalpy at 298.15 K (Hartree): -451.289146
Free energy at 298.15 K (Hartree): -451.334156
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1574.757680842
Atomization energy at 298.15 K (kcal/mol): -1584.3792763391
Atomization enthalpy at 298.15 K (kcal/mol): -1593.8621923471
Atomization free energy at 298.15 K (kcal/mol): -1459.8068171681