Molecule SMILES: CC1OC(=N)C(C)C1=O
Rotational constants A, B, C (GHz): 2.22989, 1.66836, 1.0552
Dipole moment mu (Debye): 1.5695
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1150.4048
Zero-point vibrational energy (Hartree): 0.146412
Internal energy at 0 K (Hartree): -439.134622
Internal energy at 298.15 K (Hartree): -439.125563
Enthalpy at 298.15 K (Hartree): -439.124619
Free energy at 298.15 K (Hartree): -439.168924
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1781.193081626
Atomization energy at 298.15 K (kcal/mol): -1791.5061920411
Atomization enthalpy at 298.15 K (kcal/mol): -1801.582104054
Atomization free energy at 298.15 K (kcal/mol): -1659.584347462