Molecule SMILES: N=C1NC(=O)CC11CO1
Rotational constants A, B, C (GHz): 3.01512, 1.46336, 1.0614
Dipole moment mu (Debye): 1.6084
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1074.9294
Zero-point vibrational energy (Hartree): 0.113502
Internal energy at 0 K (Hartree): -453.977351
Internal energy at 298.15 K (Hartree): -453.969834
Enthalpy at 298.15 K (Hartree): -453.96889
Free energy at 298.15 K (Hartree): -454.00995
Heat capacity at 298.15 K (cal/mol K): 28.437
Atomization energy at 0 K (kcal/mol): -1534.242562257
Atomization energy at 298.15 K (kcal/mol): -1542.857005809
Atomization enthalpy at 298.15 K (kcal/mol): -1551.153929807
Atomization free energy at 298.15 K (kcal/mol): -1431.313516005