Molecule SMILES: CC(O)C1CCOC1=N
Rotational constants A, B, C (GHz): 2.69325, 1.31507, 1.09306
Dipole moment mu (Debye): 2.8247
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1189.9661
Zero-point vibrational energy (Hartree): 0.172176
Internal energy at 0 K (Hartree): -440.31432
Internal energy at 298.15 K (Hartree): -440.305548
Enthalpy at 298.15 K (Hartree): -440.304603
Free energy at 298.15 K (Hartree): -440.347783
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1893.6125739941
Atomization energy at 298.15 K (kcal/mol): -1905.8828849801
Atomization enthalpy at 298.15 K (kcal/mol): -1917.144161494
Atomization free energy at 298.15 K (kcal/mol): -1758.106398007