Molecule SMILES: COC(=O)NCC1CN1
Rotational constants A, B, C (GHz): 5.54305, 0.66187, 0.61754
Dipole moment mu (Debye): 1.4509
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1808.1165
Zero-point vibrational energy (Hartree): 0.159074
Internal energy at 0 K (Hartree): -456.353123
Internal energy at 298.15 K (Hartree): -456.343152
Enthalpy at 298.15 K (Hartree): -456.342208
Free energy at 298.15 K (Hartree): -456.390109
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1769.357634377
Atomization energy at 298.15 K (kcal/mol): -1779.986381819
Atomization enthalpy at 298.15 K (kcal/mol): -1790.6552898371
Atomization free energy at 298.15 K (kcal/mol): -1642.439546564