Molecule SMILES: C1NC1C1OCCCO1
Rotational constants A, B, C (GHz): 3.8478, 1.09076, 0.90962
Dipole moment mu (Debye): 1.0641
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1310.9861
Zero-point vibrational energy (Hartree): 0.172963
Internal energy at 0 K (Hartree): -440.257906
Internal energy at 298.15 K (Hartree): -440.249804
Enthalpy at 298.15 K (Hartree): -440.24886
Free energy at 298.15 K (Hartree): -440.291008
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1858.212281268
Atomization energy at 298.15 K (kcal/mol): -1870.903023284
Atomization enthalpy at 298.15 K (kcal/mol): -1882.164927307
Atomization free energy at 298.15 K (kcal/mol): -1722.479574532