Molecule SMILES: C1NC1C1OCCO1
Rotational constants A, B, C (GHz): 5.45025, 1.36745, 1.16502
Dipole moment mu (Debye): 1.3144
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1028.712
Zero-point vibrational energy (Hartree): 0.14356
Internal energy at 0 K (Hartree): -400.964362
Internal energy at 298.15 K (Hartree): -400.956902
Enthalpy at 298.15 K (Hartree): -400.955957
Free energy at 298.15 K (Hartree): -400.997236
Heat capacity at 298.15 K (cal/mol K): 26.695
Atomization energy at 0 K (kcal/mol): -1578.201450234
Atomization energy at 298.15 K (kcal/mol): -1588.628767287
Atomization enthalpy at 298.15 K (kcal/mol): -1598.111683295
Atomization free energy at 298.15 K (kcal/mol): -1464.823751623