Molecule SMILES: CC1(C)C2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.56515, 1.54254, 1.25706
Dipole moment mu (Debye): 1.9879
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1069.4126
Zero-point vibrational energy (Hartree): 0.145199
Internal energy at 0 K (Hartree): -439.055583
Internal energy at 298.15 K (Hartree): -439.04649
Enthalpy at 298.15 K (Hartree): -439.045546
Free energy at 298.15 K (Hartree): -439.088729
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1731.5953977751
Atomization energy at 298.15 K (kcal/mol): -1741.887172884
Atomization enthalpy at 298.15 K (kcal/mol): -1751.963084897
Atomization free energy at 298.15 K (kcal/mol): -1609.261263207