Molecule SMILES: CCN1CCOC1=O
Rotational constants A, B, C (GHz): 3.27388, 1.83591, 1.31237
Dipole moment mu (Debye): 4.771
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 954.0514
Zero-point vibrational energy (Hartree): 0.143578
Internal energy at 0 K (Hartree): -401.054724
Internal energy at 298.15 K (Hartree): -401.046773
Enthalpy at 298.15 K (Hartree): -401.045829
Free energy at 298.15 K (Hartree): -401.087958
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1634.9044184921
Atomization energy at 298.15 K (kcal/mol): -1645.023628626
Atomization enthalpy at 298.15 K (kcal/mol): -1654.507172143
Atomization free energy at 298.15 K (kcal/mol): -1521.752623121