Molecule SMILES: CC12COC1(C)C(=N)O2
Rotational constants A, B, C (GHz): 2.20594, 1.70111, 1.47398
Dipole moment mu (Debye): 3.3674
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1018.9764
Zero-point vibrational energy (Hartree): 0.145863
Internal energy at 0 K (Hartree): -439.072108
Internal energy at 298.15 K (Hartree): -439.063414
Enthalpy at 298.15 K (Hartree): -439.062469
Free energy at 298.15 K (Hartree): -439.105056
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1741.9649840001
Atomization energy at 298.15 K (kcal/mol): -1752.5071352001
Atomization enthalpy at 298.15 K (kcal/mol): -1762.582419704
Atomization free energy at 298.15 K (kcal/mol): -1619.50660265