Molecule SMILES: c1nncn1CCCO
Rotational constants A, B, C (GHz): 5.54908, 0.66666, 0.65103
Dipole moment mu (Debye): 7.1665
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1702.4563
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -435.270227
Internal energy at 298.15 K (Hartree): -435.261219
Enthalpy at 298.15 K (Hartree): -435.260274
Free energy at 298.15 K (Hartree): -435.306171
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1705.411329732
Atomization energy at 298.15 K (kcal/mol): -1715.755815597
Atomization enthalpy at 298.15 K (kcal/mol): -1725.831100101
Atomization free energy at 298.15 K (kcal/mol): -1584.47277518