Molecule SMILES: N=C1OC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.44539, 1.99398, 1.1995
Dipole moment mu (Debye): 3.226
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 982.8507
Zero-point vibrational energy (Hartree): 0.115053
Internal energy at 0 K (Hartree): -453.98104
Internal energy at 298.15 K (Hartree): -453.974074
Enthalpy at 298.15 K (Hartree): -453.97313
Free energy at 298.15 K (Hartree): -454.012829
Heat capacity at 298.15 K (cal/mol K): 26.331
Atomization energy at 0 K (kcal/mol): -1536.557442958
Atomization energy at 298.15 K (kcal/mol): -1545.517643969
Atomization enthalpy at 298.15 K (kcal/mol): -1553.814567967
Atomization free energy at 298.15 K (kcal/mol): -1433.120114416