Molecule SMILES: CN(C=O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.99946, 0.96225, 0.82982
Dipole moment mu (Debye): 4.0981
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1381.0738
Zero-point vibrational energy (Hartree): 0.147157
Internal energy at 0 K (Hartree): -439.128739
Internal energy at 298.15 K (Hartree): -439.119578
Enthalpy at 298.15 K (Hartree): -439.118634
Free energy at 298.15 K (Hartree): -439.163591
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1777.501446179
Atomization energy at 298.15 K (kcal/mol): -1787.750550676
Atomization enthalpy at 298.15 K (kcal/mol): -1797.826462689
Atomization free energy at 298.15 K (kcal/mol): -1656.237841965