Molecule SMILES: CC1(CCC(N)=O)CO1
Rotational constants A, B, C (GHz): 3.6325, 0.74609, 0.72808
Dipole moment mu (Debye): 1.8163
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1630.2346
Zero-point vibrational energy (Hartree): 0.168455
Internal energy at 0 K (Hartree): -440.308078
Internal energy at 298.15 K (Hartree): -440.297568
Enthalpy at 298.15 K (Hartree): -440.296624
Free energy at 298.15 K (Hartree): -440.345467
Heat capacity at 298.15 K (cal/mol K): 36.93
Atomization energy at 0 K (kcal/mol): -1889.6956628161
Atomization energy at 298.15 K (kcal/mol): -1900.8753631601
Atomization enthalpy at 298.15 K (kcal/mol): -1912.1372671831
Atomization free energy at 298.15 K (kcal/mol): -1756.6530871631