Molecule SMILES: CC1OC1C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.75115, 0.84697, 0.77909
Dipole moment mu (Debye): 3.6752
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1455.5191
Zero-point vibrational energy (Hartree): 0.14659
Internal energy at 0 K (Hartree): -439.089033
Internal energy at 298.15 K (Hartree): -439.080155
Enthalpy at 298.15 K (Hartree): -439.079211
Free energy at 298.15 K (Hartree): -439.123594
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1752.5855738251
Atomization energy at 298.15 K (kcal/mol): -1763.012263369
Atomization enthalpy at 298.15 K (kcal/mol): -1773.088175382
Atomization free energy at 298.15 K (kcal/mol): -1631.1393644921