Molecule SMILES: NC(=O)C1CCOC1
Rotational constants A, B, C (GHz): 4.40447, 1.35369, 1.2511
Dipole moment mu (Debye): 3.3477
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1004.0633
Zero-point vibrational energy (Hartree): 0.143632
Internal energy at 0 K (Hartree): -401.038459
Internal energy at 298.15 K (Hartree): -401.030239
Enthalpy at 298.15 K (Hartree): -401.029295
Free energy at 298.15 K (Hartree): -401.072767
Heat capacity at 298.15 K (cal/mol K): 28.872
Atomization energy at 0 K (kcal/mol): -1624.697984607
Atomization energy at 298.15 K (kcal/mol): -1634.64839482
Atomization enthalpy at 298.15 K (kcal/mol): -1644.131938337
Atomization free energy at 298.15 K (kcal/mol): -1512.220133902