Molecule SMILES: c1c([nH]nn1)CCCO
Rotational constants A, B, C (GHz): 5.65602, 0.65119, 0.62248
Dipole moment mu (Debye): 5.7902
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1750.633
Zero-point vibrational energy (Hartree): 0.148687
Internal energy at 0 K (Hartree): -435.261342
Internal energy at 298.15 K (Hartree): -435.252326
Enthalpy at 298.15 K (Hartree): -435.251381
Free energy at 298.15 K (Hartree): -435.296906
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1699.8359122671
Atomization energy at 298.15 K (kcal/mol): -1710.1753780601
Atomization enthalpy at 298.15 K (kcal/mol): -1720.250662564
Atomization free energy at 298.15 K (kcal/mol): -1578.658904295