Molecule SMILES: CC1COCCC(=N)O1
Rotational constants A, B, C (GHz): 2.049, 1.70003, 1.00086
Dipole moment mu (Debye): 2.2646
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1204.9916
Zero-point vibrational energy (Hartree): 0.171702
Internal energy at 0 K (Hartree): -440.290618
Internal energy at 298.15 K (Hartree): -440.281842
Enthalpy at 298.15 K (Hartree): -440.280897
Free energy at 298.15 K (Hartree): -440.324242
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1878.7393556761
Atomization energy at 298.15 K (kcal/mol): -1891.007156626
Atomization enthalpy at 298.15 K (kcal/mol): -1902.26843314
Atomization free energy at 298.15 K (kcal/mol): -1743.3342086381