Molecule SMILES: C1CCC(C1)OC(=O)N
Rotational constants A, B, C (GHz): 3.49734, 0.9924, 0.92236
Dipole moment mu (Debye): 2.3323
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1351.2856
Zero-point vibrational energy (Hartree): 0.172321
Internal energy at 0 K (Hartree): -440.353374
Internal energy at 298.15 K (Hartree): -440.344244
Enthalpy at 298.15 K (Hartree): -440.3433
Free energy at 298.15 K (Hartree): -440.389349
Heat capacity at 298.15 K (cal/mol K): 33.464
Atomization energy at 0 K (kcal/mol): -1918.11931048
Atomization energy at 298.15 K (kcal/mol): -1930.164973244
Atomization enthalpy at 298.15 K (kcal/mol): -1941.426877267
Atomization free energy at 298.15 K (kcal/mol): -1784.189437101