Molecule SMILES: N=C1OC(=O)NC11CC1
Rotational constants A, B, C (GHz): 3.00198, 1.53203, 1.10361
Dipole moment mu (Debye): 3.6329
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1053.0089
Zero-point vibrational energy (Hartree): 0.113294
Internal energy at 0 K (Hartree): -453.995136
Internal energy at 298.15 K (Hartree): -453.987372
Enthalpy at 298.15 K (Hartree): -453.986428
Free energy at 298.15 K (Hartree): -454.028461
Heat capacity at 298.15 K (cal/mol K): 28.926
Atomization energy at 0 K (kcal/mol): -1545.402809822
Atomization energy at 298.15 K (kcal/mol): -1553.862258651
Atomization enthalpy at 298.15 K (kcal/mol): -1562.159182649
Atomization free energy at 298.15 K (kcal/mol): -1442.929335104