Molecule SMILES: N=COC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.60574, 1.26812, 1.01415
Dipole moment mu (Debye): 4.5751
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1219.5838
Zero-point vibrational energy (Hartree): 0.145844
Internal energy at 0 K (Hartree): -439.075977
Internal energy at 298.15 K (Hartree): -439.066992
Enthalpy at 298.15 K (Hartree): -439.066048
Free energy at 298.15 K (Hartree): -439.110145
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1744.3928163211
Atomization energy at 298.15 K (kcal/mol): -1754.7523624021
Atomization enthalpy at 298.15 K (kcal/mol): -1764.828274415
Atomization free energy at 298.15 K (kcal/mol): -1622.699995951