Molecule SMILES: c1c(non1)NCCO
Rotational constants A, B, C (GHz): 5.68476, 0.76635, 0.69085
Dipole moment mu (Debye): 6.0582
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1544.3272
Zero-point vibrational energy (Hartree): 0.124605
Internal energy at 0 K (Hartree): -471.148074
Internal energy at 298.15 K (Hartree): -471.139574
Enthalpy at 298.15 K (Hartree): -471.13863
Free energy at 298.15 K (Hartree): -471.1825
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1492.425990006
Atomization energy at 298.15 K (kcal/mol): -1501.311517446
Atomization enthalpy at 298.15 K (kcal/mol): -1510.201437449
Atomization free energy at 298.15 K (kcal/mol): -1383.649814892