Molecule SMILES: CC(=O)C1COC(C)=N1
Rotational constants A, B, C (GHz): 3.17314, 1.15669, 0.95217
Dipole moment mu (Debye): 1.8468
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1270.2624
Zero-point vibrational energy (Hartree): 0.14623
Internal energy at 0 K (Hartree): -439.134136
Internal energy at 298.15 K (Hartree): -439.124833
Enthalpy at 298.15 K (Hartree): -439.123888
Free energy at 298.15 K (Hartree): -439.169595
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1780.8881122521
Atomization energy at 298.15 K (kcal/mol): -1791.0481104711
Atomization enthalpy at 298.15 K (kcal/mol): -1801.123394975
Atomization free energy at 298.15 K (kcal/mol): -1660.005406001