Molecule SMILES: c1c(nn[nH]1)CCCO
Rotational constants A, B, C (GHz): 5.53656, 0.65347, 0.6319
Dipole moment mu (Debye): 4.2849
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1743.2072
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -435.261804
Internal energy at 298.15 K (Hartree): -435.252797
Enthalpy at 298.15 K (Hartree): -435.251853
Free energy at 298.15 K (Hartree): -435.297346
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1700.1258214251
Atomization energy at 298.15 K (kcal/mol): -1710.470934799
Atomization enthalpy at 298.15 K (kcal/mol): -1720.546846812
Atomization free energy at 298.15 K (kcal/mol): -1578.935008255