Molecule SMILES: CC(O)C1CC1OC=N
Rotational constants A, B, C (GHz): 2.42439, 1.14274, 0.86483
Dipole moment mu (Debye): 4.5346
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1382.4069
Zero-point vibrational energy (Hartree): 0.168728
Internal energy at 0 K (Hartree): -440.262619
Internal energy at 298.15 K (Hartree): -440.252575
Enthalpy at 298.15 K (Hartree): -440.251631
Free energy at 298.15 K (Hartree): -440.298196
Heat capacity at 298.15 K (cal/mol K): 36.239
Atomization energy at 0 K (kcal/mol): -1861.169731185
Atomization energy at 298.15 K (kcal/mol): -1872.641850723
Atomization enthalpy at 298.15 K (kcal/mol): -1883.903754746
Atomization free energy at 298.15 K (kcal/mol): -1726.990109224