Molecule SMILES: N=C1NCC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.3103, 1.99642, 1.16053
Dipole moment mu (Debye): 4.2547
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1005.8211
Zero-point vibrational energy (Hartree): 0.11257
Internal energy at 0 K (Hartree): -453.945539
Internal energy at 298.15 K (Hartree): -453.937591
Enthalpy at 298.15 K (Hartree): -453.936647
Free energy at 298.15 K (Hartree): -453.978517
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1514.280245949
Atomization energy at 298.15 K (kcal/mol): -1522.624233122
Atomization enthalpy at 298.15 K (kcal/mol): -1530.92115712
Atomization free energy at 298.15 K (kcal/mol): -1411.589025608