Molecule SMILES: CC1(CC1)OC(=O)N
Rotational constants A, B, C (GHz): 3.8354, 1.4599, 1.36654
Dipole moment mu (Debye): 2.2178
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 980.9576
Zero-point vibrational energy (Hartree): 0.140874
Internal energy at 0 K (Hartree): -401.035233
Internal energy at 298.15 K (Hartree): -401.026713
Enthalpy at 298.15 K (Hartree): -401.025769
Free energy at 298.15 K (Hartree): -401.068093
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1622.6736405731
Atomization energy at 298.15 K (kcal/mol): -1632.435798086
Atomization enthalpy at 298.15 K (kcal/mol): -1641.9193416031
Atomization free energy at 298.15 K (kcal/mol): -1509.287156836